2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol

C81H73ClF4N4O8 — CID 160900439

IUPAC2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol
SMILESCC(C)(C)c1ccc(Oc2cccc(CNc3cccc(F)c3O)c2)cc1.Oc1c(F)cccc1NCc1cccc(OCc2ccccc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccc(Cl)cc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H24FNO2.C20H18FNO2.C19H15ClFNO2.C19H16FNO2/c1-23(2,3)17-10-12-18(13-11-17)27-19-7-4-6-16(14-19)15-25-21-9-5-8-20(24)22(21)26;21-18-10-5-11-19(20(18)23)22-13-16-8-4-9-17(12-16)24-14-15-6-2-1-3-7-15;20-14-7-9-15(10-8-14)24-16-4-1-3-13(11-16)12-22-18-6-2-5-17(21)19(18)23;20-17-10-5-11-18(19(17)22)21-13-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15/h4-14,25-26H,15H2,1-3H3;1-12,22-23H,13-14H2;1-11,22-23H,12H2;1-12,21-22H,13H2
InChIKeySPKVPYFHQDSBQG-UHFFFAOYSA-N
MW1341.94 g/mol
LogP21.48
Rot. Bonds21

About 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol

2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol (PubChem CID 160900439) has the molecular formula C81H73ClF4N4O8 and a molecular weight of 1341.94 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol
PubChem CID160900439
Molecular FormulaC81H73ClF4N4O8
Molecular Weight1341.94 g/mol
Exact Mass1340.51
IUPAC Name2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol
SMILESCC(C)(C)c1ccc(Oc2cccc(CNc3cccc(F)c3O)c2)cc1.Oc1c(F)cccc1NCc1cccc(OCc2ccccc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccc(Cl)cc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H24FNO2.C20H18FNO2.C19H15ClFNO2.C19H16FNO2/c1-23(2,3)17-10-12-18(13-11-17)27-19-7-4-6-16(14-19)15-25-21-9-5-8-20(24)22(21)26;21-18-10-5-11-19(20(18)23)22-13-16-8-4-9-17(12-16)24-14-15-6-2-1-3-7-15;20-14-7-9-15(10-8-14)24-16-4-1-3-13(11-16)12-22-18-6-2-5-17(21)19(18)23;20-17-10-5-11-18(19(17)22)21-13-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15/h4-14,25-26H,15H2,1-3H3;1-12,22-23H,13-14H2;1-11,22-23H,12H2;1-12,21-22H,13H2
InChIKeySPKVPYFHQDSBQG-UHFFFAOYSA-N
XLogP21.48
TPSA165.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001341.94
LogP ≤ 521.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol with MolForge

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Related Compounds

6-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-2,4-dichloro-3-methylphenol
CID 58828938
2,3-difluoro-6-[[3-(4-methoxyphenoxy)phenyl]methylamino]phenol
CID 69014436
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
2-fluoro-4-[(3-phenoxyphenyl)methylamino]phenol
CID 69011029
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
1-(3,4-difluorophenyl)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 134080764
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117695

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol?
The IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol (CID 160900439) is 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol.
What is the SMILES notation for 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol?
The canonical SMILES for 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol is CC(C)(C)c1ccc(Oc2cccc(CNc3cccc(F)c3O)c2)cc1.Oc1c(F)cccc1NCc1cccc(OCc2ccccc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccc(Cl)cc2)c1.Oc1c(F)cccc1NCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol?
The InChIKey is SPKVPYFHQDSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2.C20H18FNO2.C19H15ClFNO2.C19H16FNO2/c1-23(2,3)17-10-12-18(13-11-17)27-19-7-4-6-16(14-19)15-25-21-9-5-8-20(24)22(21)26;21-18-10-5-11-19(20(18)23)22-13-16-8-4-9-17(12-16)24-14-15-6-2-1-3-7-15;20-14-7-9-15(10-8-14)24-16-4-1-3-13(11-16)12-22-18-6-2-5-17(21)19(18)23;20-17-10-5-11-18(19(17)22)21-13-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15/h4-14,25-26H,15H2,1-3H3;1-12,22-23H,13-14H2;1-11,22-23H,12H2;1-12,21-22H,13H2.
What are the key properties of 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol?
2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol has a molecular weight of 1341.94 g/mol, XLogP of 21.48, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-6-fluorophenol;2-[[3-(4-chlorophenoxy)phenyl]methylamino]-6-fluorophenol;2-fluoro-6-[(3-phenoxyphenyl)methylamino]phenol;2-fluoro-6-[(3-phenylmethoxyphenyl)methylamino]phenol is sourced from PubChem (CID 160900439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).