6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene

C36H33Br2ClF6N4O3 — CID 167647704

IUPAC6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1.Nc1ccc(C(F)(F)F)c(Br)n1
InChIInChI=1S/C22H20BrF3N2O2.C8H9ClO.C6H4BrF3N2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)20-12-11-19(21(23)27-20)22(24,25)26;1-10-8-4-2-7(6-9)3-5-8;7-5-3(6(8,9)10)1-2-4(11)12-5/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,11,12)
InChIKeyQCSWCBCZIOSOFG-UHFFFAOYSA-N
MW878.93 g/mol
LogP10.97
Rot. Bonds9

About 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene

6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene (PubChem CID 167647704) has the molecular formula C36H33Br2ClF6N4O3 and a molecular weight of 878.93 g/mol. Its IUPAC name is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene.

Molecular Properties

Compound Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene
PubChem CID167647704
Molecular FormulaC36H33Br2ClF6N4O3
Molecular Weight878.93 g/mol
Exact Mass876.05
IUPAC Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1.Nc1ccc(C(F)(F)F)c(Br)n1
InChIInChI=1S/C22H20BrF3N2O2.C8H9ClO.C6H4BrF3N2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)20-12-11-19(21(23)27-20)22(24,25)26;1-10-8-4-2-7(6-9)3-5-8;7-5-3(6(8,9)10)1-2-4(11)12-5/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,11,12)
InChIKeyQCSWCBCZIOSOFG-UHFFFAOYSA-N
XLogP10.97
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.93
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-N,N-bis(4-methoxybenzyl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 146389326
2-bromo-3-fluoro-4-iodo-6-methylpyridine;2-bromo-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-amine;2-bromo-3-fluoro-6-methylpyridine;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-amine;2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridin-4-amine;hydrochloride
CID 157127393
2-bromo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine;N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 157482612
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine;4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 161960742
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-methyl-3-(trifluoromethyl)pyridine;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;methane
CID 163567719
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2,6-dibromo-4-methyl-3-(trifluoromethyl)pyridine;2,6-dichloro-4-methyl-3-(trifluoromethyl)pyridine;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 163814269
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2,6-dibromo-4-methyl-3-(trifluoromethyl)pyridine;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 163841925
6-bromo-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164542217
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane
CID 164875847
6-Bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875865
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;6-bromo-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167690678
6-Bromo-3-fluoro-N,N-bis(4-methoxybenzyl)-4-methylpyridin-2-amine
CID 168447062

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene?
The IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene (CID 167647704) is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene.
What is the SMILES notation for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene?
The canonical SMILES for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene is COc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1.Nc1ccc(C(F)(F)F)c(Br)n1.
What is the InChIKey of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene?
The InChIKey is QCSWCBCZIOSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2.C8H9ClO.C6H4BrF3N2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)20-12-11-19(21(23)27-20)22(24,25)26;1-10-8-4-2-7(6-9)3-5-8;7-5-3(6(8,9)10)1-2-4(11)12-5/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,11,12).
What are the key properties of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene?
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene has a molecular weight of 878.93 g/mol, XLogP of 10.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;6-bromo-5-(trifluoromethyl)pyridin-2-amine;1-(chloromethyl)-4-methoxybenzene is sourced from PubChem (CID 167647704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).