1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine

C24H29BrClF3N2 — CID 142934380

IUPAC1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(CN(Cc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccccc2Br)CC1
InChIInChI=1S/C24H29BrClF3N2/c1-30-13-17-6-8-18(9-7-17)14-31(16-20-4-2-3-5-22(20)25)15-19-10-11-23(26)21(12-19)24(27,28)29/h2-5,10-12,17-18,30H,6-9,13-16H2,1H3
InChIKeyAYLHTQSHGQJMAI-UHFFFAOYSA-N
MW517.86 g/mol
LogP7.15
Rot. Bonds8

About 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine

1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine (PubChem CID 142934380) has the molecular formula C24H29BrClF3N2 and a molecular weight of 517.86 g/mol. Its IUPAC name is 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine
PubChem CID142934380
Molecular FormulaC24H29BrClF3N2
Molecular Weight517.86 g/mol
Exact Mass516.12
IUPAC Name1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(CN(Cc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccccc2Br)CC1
InChIInChI=1S/C24H29BrClF3N2/c1-30-13-17-6-8-18(9-7-17)14-31(16-20-4-2-3-5-22(20)25)15-19-10-11-23(26)21(12-19)24(27,28)29/h2-5,10-12,17-18,30H,6-9,13-16H2,1H3
InChIKeyAYLHTQSHGQJMAI-UHFFFAOYSA-N
XLogP7.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.86
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
CID 57025297
1-(2-Bromo-5-trifluoromethyl-benzyl)-3-(4-chloro-benzyl)-1-ethyl-urea
CID 66607220
[2-bromo-4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 134221963
[4-[[[4-Chloro-3-(trifluoromethyl)phenyl]methyl-[(2,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934274
[4-[[Benzyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
CID 142934367
[4-[[[4-Chloro-3-(trifluoromethyl)phenyl]methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934477
[4-[[Bis[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
CID 142934479
[4-[[(4-Bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
CID 142934491
[4-[[[4-Chloro-3-(trifluoromethyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
CID 142934587
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934589
2-bromo-4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
CID 144652994
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 145271667

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine (CID 142934380) is 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine is CNCC1CCC(CN(Cc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine?
The InChIKey is AYLHTQSHGQJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClF3N2/c1-30-13-17-6-8-18(9-7-17)14-31(16-20-4-2-3-5-22(20)25)15-19-10-11-23(26)21(12-19)24(27,28)29/h2-5,10-12,17-18,30H,6-9,13-16H2,1H3.
What are the key properties of 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine?
1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine has a molecular weight of 517.86 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 142934380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).