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

C25H33ClF2N2O2 — CID 142934240

IUPAC[4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccccc2)Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN2.C3H4F2O2/c23-22-9-5-4-8-21(22)17-25(15-19-6-2-1-3-7-19)16-20-12-10-18(14-24)11-13-20;1-3(4,5)2(6)7/h1-9,18,20H,10-17,24H2;1H3,(H,6,7)
InChIKeyOVGVMVGNTHNIFM-UHFFFAOYSA-N
MW467.00 g/mol
LogP5.83
Rot. Bonds8

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

[4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (PubChem CID 142934240) has the molecular formula C25H33ClF2N2O2 and a molecular weight of 467.00 g/mol. Its IUPAC name is [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.

Molecular Properties

Compound Name[4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
PubChem CID142934240
Molecular FormulaC25H33ClF2N2O2
Molecular Weight467.00 g/mol
Exact Mass466.22
IUPAC Name[4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccccc2)Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN2.C3H4F2O2/c23-22-9-5-4-8-21(22)17-25(15-19-6-2-1-3-7-19)16-20-12-10-18(14-24)11-13-20;1-3(4,5)2(6)7/h1-9,18,20H,10-17,24H2;1H3,(H,6,7)
InChIKeyOVGVMVGNTHNIFM-UHFFFAOYSA-N
XLogP5.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[[benzyl-[(2-chlorophenyl)methyl]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-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 44536001
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
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
1,4-Cyclohexanediamine, N,N'-bis(2-chlorobenzyl)-, diacetate, (E)-
CID 102249
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The IUPAC name of [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (CID 142934240) is [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.
What is the SMILES notation for [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The canonical SMILES for [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccccc2)Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The InChIKey is OVGVMVGNTHNIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2.C3H4F2O2/c23-22-9-5-4-8-21(22)17-25(15-19-6-2-1-3-7-19)16-20-12-10-18(14-24)11-13-20;1-3(4,5)2(6)7/h1-9,18,20H,10-17,24H2;1H3,(H,6,7).
What are the key properties of [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
[4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid has a molecular weight of 467.00 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is sourced from PubChem (CID 142934240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).