[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid

C25H39ClF2N2O2 — CID 142934611

IUPAC[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2cccc(Cl)c2)CC2CCCCC2)CC1
InChIInChI=1S/C22H35ClN2.C3H4F2O2/c23-22-8-4-7-21(13-22)17-25(15-19-5-2-1-3-6-19)16-20-11-9-18(14-24)10-12-20;1-3(4,5)2(6)7/h4,7-8,13,18-20H,1-3,5-6,9-12,14-17,24H2;1H3,(H,6,7)
InChIKeyAHWQYTIIZZMZQG-UHFFFAOYSA-N
MW473.05 g/mol
LogP6.21
Rot. Bonds8

About [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid

[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (PubChem CID 142934611) has the molecular formula C25H39ClF2N2O2 and a molecular weight of 473.05 g/mol. Its IUPAC name is [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.

Molecular Properties

Compound Name[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
PubChem CID142934611
Molecular FormulaC25H39ClF2N2O2
Molecular Weight473.05 g/mol
Exact Mass472.27
IUPAC Name[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2cccc(Cl)c2)CC2CCCCC2)CC1
InChIInChI=1S/C22H35ClN2.C3H4F2O2/c23-22-8-4-7-21(13-22)17-25(15-19-5-2-1-3-6-19)16-20-11-9-18(14-24)10-12-20;1-3(4,5)2(6)7/h4,7-8,13,18-20H,1-3,5-6,9-12,14-17,24H2;1H3,(H,6,7)
InChIKeyAHWQYTIIZZMZQG-UHFFFAOYSA-N
XLogP6.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.05
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid with MolForge

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Related Compounds

2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 44535997
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
N-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536482
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508
N-[(3-chlorophenyl)methyl]-1-(1-hexylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 44536522
N',N'-bis[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796760
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956804
4-(n-Acetyl-n-(4-chlorobenzyl)aminomethyl)piperidine trifluoroacetic acid salt
CID 68862382

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The IUPAC name of [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (CID 142934611) is [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.
What is the SMILES notation for [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The canonical SMILES for [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.NCC1CCC(CN(Cc2cccc(Cl)c2)CC2CCCCC2)CC1.
What is the InChIKey of [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The InChIKey is AHWQYTIIZZMZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2.C3H4F2O2/c23-22-8-4-7-21(13-22)17-25(15-19-5-2-1-3-6-19)16-20-11-9-18(14-24)10-12-20;1-3(4,5)2(6)7/h4,7-8,13,18-20H,1-3,5-6,9-12,14-17,24H2;1H3,(H,6,7).
What are the key properties of [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid has a molecular weight of 473.05 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is sourced from PubChem (CID 142934611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).