[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine

C27H34ClF3N2 — CID 142934589

IUPAC[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(CC2=C=C3CCCCC3C=C2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF3N2/c28-26-12-10-22(14-25(26)27(29,30)31)18-33(16-20-7-5-19(15-32)6-8-20)17-21-9-11-23-3-1-2-4-24(23)13-21/h9-12,14,19-20,23H,1-8,15-18,32H2
InChIKeyGTNHUIYTFQDSFZ-UHFFFAOYSA-N
MW479.03 g/mol
LogP7.14
Rot. Bonds7

About [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine

[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine (PubChem CID 142934589) has the molecular formula C27H34ClF3N2 and a molecular weight of 479.03 g/mol. Its IUPAC name is [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine
PubChem CID142934589
Molecular FormulaC27H34ClF3N2
Molecular Weight479.03 g/mol
Exact Mass478.24
IUPAC Name[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(CC2=C=C3CCCCC3C=C2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF3N2/c28-26-12-10-22(14-25(26)27(29,30)31)18-33(16-20-7-5-19(15-32)6-8-20)17-21-9-11-23-3-1-2-4-24(23)13-21/h9-12,14,19-20,23H,1-8,15-18,32H2
InChIKeyGTNHUIYTFQDSFZ-UHFFFAOYSA-N
XLogP7.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine with MolForge

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Related Compounds

N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
CID 9705
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride
CID 90664498
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 155523400
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
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 155527692
1-(2-chlorophenyl)-N-[[3-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]methanamine
CID 102802
Benzenemethanamine, 4-chloro-N-ethyl-3-(trifluoromethyl)-
CID 485442
Benzenemethanamine, 4-chloro-N-propyl-3-(trifluoromethyl)-
CID 485443
(2-Chlorophenyl)-N-((4-((((2-chlorophenyl)methyl)amino)methyl)cyclohexyl)methyl)-N,N-dimethylmethanaminium iodide
CID 23457
1,4-Cyclohexanebis(methylamine), N-(o-chlorobenzyl)-N'-(cyclohexyl)-, dihydrochloride, (E)-
CID 76785
1,4-Cyclohexanebis(methylamine), N-(o-chlorobenzyl)-N'-(cyclohexylmethyl)-, dihydrochloride, trans-
CID 77088

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine?
The IUPAC name of [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine (CID 142934589) is [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine is NCC1CCC(CN(CC2=C=C3CCCCC3C=C2)Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine?
The InChIKey is GTNHUIYTFQDSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2/c28-26-12-10-22(14-25(26)27(29,30)31)18-33(16-20-7-5-19(15-32)6-8-20)17-21-9-11-23-3-1-2-4-24(23)13-21/h9-12,14,19-20,23H,1-8,15-18,32H2.
What are the key properties of [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine?
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine has a molecular weight of 479.03 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydro-4aH-naphthalen-2-ylmethyl)amino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 142934589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).