3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine

C104H105Br2ClF3N7O11 — CID 161023764

IUPAC3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CN.COc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.COc1cc(-c2cccc(C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.Cc1c(Br)cccc1Oc1ccccn1.Cc1c(O)cccc1Br.Clc1ccccn1
InChIInChI=1S/C32H33FN2O4.C27H25FN2O2.C21H26FNO3.C12H10BrNO.C7H7BrO.C5H4ClN/c1-20-23(22-17-27(33)26(29(18-22)37-6)19-35-31(36)39-32(3,4)5)11-9-12-24(20)25-13-10-14-28(21(25)2)38-30-15-7-8-16-34-30;1-17-20(19-14-24(28)23(16-29)26(15-19)31-3)8-6-9-21(17)22-10-7-11-25(18(22)2)32-27-12-4-5-13-30-27;1-13-8-7-9-16(14(13)2)15-10-18(22)17(19(11-15)25-6)12-23-20(24)26-21(3,4)5;1-9-10(13)5-4-6-11(9)15-12-7-2-3-8-14-12;1-5-6(8)3-2-4-7(5)9;6-5-3-1-2-4-7-5/h7-18H,19H2,1-6H3,(H,35,36);4-15H,16,29H2,1-3H3;7-11H,12H2,1-6H3,(H,23,24);2-8H,1H3;2-4,9H,1H3;1-4H
InChIKeyTYSGZHBCURUYDL-UHFFFAOYSA-N
MW1881.28 g/mol
LogP27.71
Rot. Bonds19

About 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine

3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine (PubChem CID 161023764) has the molecular formula C104H105Br2ClF3N7O11 and a molecular weight of 1881.28 g/mol. Its IUPAC name is 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine
PubChem CID161023764
Molecular FormulaC104H105Br2ClF3N7O11
Molecular Weight1881.28 g/mol
Exact Mass1877.59
IUPAC Name3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CN.COc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.COc1cc(-c2cccc(C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.Cc1c(Br)cccc1Oc1ccccn1.Cc1c(O)cccc1Br.Clc1ccccn1
InChIInChI=1S/C32H33FN2O4.C27H25FN2O2.C21H26FNO3.C12H10BrNO.C7H7BrO.C5H4ClN/c1-20-23(22-17-27(33)26(29(18-22)37-6)19-35-31(36)39-32(3,4)5)11-9-12-24(20)25-13-10-14-28(21(25)2)38-30-15-7-8-16-34-30;1-17-20(19-14-24(28)23(16-29)26(15-19)31-3)8-6-9-21(17)22-10-7-11-25(18(22)2)32-27-12-4-5-13-30-27;1-13-8-7-9-16(14(13)2)15-10-18(22)17(19(11-15)25-6)12-23-20(24)26-21(3,4)5;1-9-10(13)5-4-6-11(9)15-12-7-2-3-8-14-12;1-5-6(8)3-2-4-7(5)9;6-5-3-1-2-4-7-5/h7-18H,19H2,1-6H3,(H,35,36);4-15H,16,29H2,1-3H3;7-11H,12H2,1-6H3,(H,23,24);2-8H,1H3;2-4,9H,1H3;1-4H
InChIKeyTYSGZHBCURUYDL-UHFFFAOYSA-N
XLogP27.71
TPSA229.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.28
LogP ≤ 527.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine with MolForge

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Related Compounds

5-bromo-2-chloropyridine;5-bromo-2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pyridine;tert-butyl 4-[6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
CID 158134179
5-bromo-2-chloropyridine;5-bromo-2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pyridine;tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 158362055
5-bromo-2-chloropyridine;5-bromo-2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]oxypyridine;tert-butyl 4-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;(5R,6S)-6-phenyl-5-[4-[(5-piperazin-1-yl-2-pyridinyl)oxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159613623
3-bromo-2-chloropyridine;3-bromo-2-ethoxypyridine;tert-butyl N-[[4-(2-ethoxy-3-pyridinyl)phenyl]methyl]carbamate;[4-(2-ethoxy-3-pyridinyl)phenyl]methanamine;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 161643125

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine?
The IUPAC name of 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine (CID 161023764) is 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine.
What is the SMILES notation for 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine?
The canonical SMILES for 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine is COc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CN.COc1cc(-c2cccc(-c3cccc(Oc4ccccn4)c3C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.COc1cc(-c2cccc(C)c2C)cc(F)c1CNC(=O)OC(C)(C)C.Cc1c(Br)cccc1Oc1ccccn1.Cc1c(O)cccc1Br.Clc1ccccn1.
What is the InChIKey of 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine?
The InChIKey is TYSGZHBCURUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O4.C27H25FN2O2.C21H26FNO3.C12H10BrNO.C7H7BrO.C5H4ClN/c1-20-23(22-17-27(33)26(29(18-22)37-6)19-35-31(36)39-32(3,4)5)11-9-12-24(20)25-13-10-14-28(21(25)2)38-30-15-7-8-16-34-30;1-17-20(19-14-24(28)23(16-29)26(15-19)31-3)8-6-9-21(17)22-10-7-11-25(18(22)2)32-27-12-4-5-13-30-27;1-13-8-7-9-16(14(13)2)15-10-18(22)17(19(11-15)25-6)12-23-20(24)26-21(3,4)5;1-9-10(13)5-4-6-11(9)15-12-7-2-3-8-14-12;1-5-6(8)3-2-4-7(5)9;6-5-3-1-2-4-7-5/h7-18H,19H2,1-6H3,(H,35,36);4-15H,16,29H2,1-3H3;7-11H,12H2,1-6H3,(H,23,24);2-8H,1H3;2-4,9H,1H3;1-4H.
What are the key properties of 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine?
3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine has a molecular weight of 1881.28 g/mol, XLogP of 27.71, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylphenol;2-(3-bromo-2-methylphenoxy)pyridine;tert-butyl N-[[4-(2,3-dimethylphenyl)-2-fluoro-6-methoxyphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methyl]carbamate;2-chloropyridine;[2-fluoro-6-methoxy-4-[2-methyl-3-(2-methyl-3-pyridin-2-yloxyphenyl)phenyl]phenyl]methanamine is sourced from PubChem (CID 161023764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).