[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine

C23H29BrClF3N2 — CID 142934491

IUPAC[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(CC2=CC=C(Br)CC2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29BrClF3N2/c24-20-8-5-18(6-9-20)14-30(13-17-3-1-16(12-29)2-4-17)15-19-7-10-22(25)21(11-19)23(26,27)28/h5,7-8,10-11,16-17H,1-4,6,9,12-15,29H2
InChIKeyRTHFQWKLAYYTRZ-UHFFFAOYSA-N
MW505.85 g/mol
LogP6.92
Rot. Bonds7

About [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine

[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine (PubChem CID 142934491) has the molecular formula C23H29BrClF3N2 and a molecular weight of 505.85 g/mol. Its IUPAC name is [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
PubChem CID142934491
Molecular FormulaC23H29BrClF3N2
Molecular Weight505.85 g/mol
Exact Mass504.12
IUPAC Name[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(CC2=CC=C(Br)CC2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29BrClF3N2/c24-20-8-5-18(6-9-20)14-30(13-17-3-1-16(12-29)2-4-17)15-19-7-10-22(25)21(11-19)23(26,27)28/h5,7-8,10-11,16-17H,1-4,6,9,12-15,29H2
InChIKeyRTHFQWKLAYYTRZ-UHFFFAOYSA-N
XLogP6.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyridine, 1,2,5,6-tetrahydro-3-(4-chloro-3-(trifluoromethyl)phenyl)-1-(phenylmethyl)-, hydrochloride
CID 3054978
N-[(4-chlorophenyl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]pentane-1,5-diamine
CID 44534637
Benzenemethanamine, 4-chloro-N-ethyl-3-(trifluoromethyl)-
CID 485442
Benzenemethanamine, 4-chloro-N-propyl-3-(trifluoromethyl)-
CID 485443
Benzenemethanamine, N-butyl-4-chloro-3-(trifluoromethyl)-
CID 485444
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butan-1-amine;hydrochloride
CID 49795962
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine
CID 136522979
3-(4-Chloro-3-trifluoromethylphenyl)-1-benzyl-1,2,5,6-tetrahydropyridine
CID 3054979
N-(2-Chloro-5-(trifluoromethyl)benzyl)propan-1-amine
CID 11951933
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]cyclohexanamine
CID 11951936
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 11952112
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 11952120

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine?
The IUPAC name of [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine (CID 142934491) is [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine is NCC1CCC(CN(CC2=CC=C(Br)CC2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine?
The InChIKey is RTHFQWKLAYYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrClF3N2/c24-20-8-5-18(6-9-20)14-30(13-17-3-1-16(12-29)2-4-17)15-19-7-10-22(25)21(11-19)23(26,27)28/h5,7-8,10-11,16-17H,1-4,6,9,12-15,29H2.
What are the key properties of [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine?
[4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine has a molecular weight of 505.85 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-bromocyclohexa-1,3-dien-1-yl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 142934491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).