[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

C22H32ClF3N2O3 — CID 142934384

IUPAC[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(CN(Cc2ccc(Cl)cc2)CC2CCOC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN2O.C2HF3O2/c21-20-7-5-18(6-8-20)13-23(14-19-9-10-24-15-19)12-17-3-1-16(11-22)2-4-17;3-2(4,5)1(6)7/h5-8,16-17,19H,1-4,9-15,22H2;(H,6,7)
InChIKeyYFTOKBATYHGUHT-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.58
Rot. Bonds7

About [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 142934384) has the molecular formula C22H32ClF3N2O3 and a molecular weight of 464.96 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID142934384
Molecular FormulaC22H32ClF3N2O3
Molecular Weight464.96 g/mol
Exact Mass464.21
IUPAC Name[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(CN(Cc2ccc(Cl)cc2)CC2CCOC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN2O.C2HF3O2/c21-20-7-5-18(6-8-20)13-23(14-19-9-10-24-15-19)12-17-3-1-16(11-22)2-4-17;3-2(4,5)1(6)7/h5-8,16-17,19H,1-4,9-15,22H2;(H,6,7)
InChIKeyYFTOKBATYHGUHT-UHFFFAOYSA-N
XLogP4.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536482
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
N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 142934293
(Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 142934388
[4-[[(3-Chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
CID 142934611
[4-[[(4-Chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
CID 142934650
3-[Bis[(4-chlorophenyl)methyl]amino]propylazanium;2,2,2-trifluoroacetate
CID 44371138
4-[Benzyl-[(4-chlorophenyl)methyl]amino]butylazanium;2,2,2-trifluoroacetate
CID 44371151
3-[Benzyl-[(4-chlorophenyl)methyl]amino]propylazanium;2,2,2-trifluoroacetate
CID 44371585

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (CID 142934384) is [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is NCC1CCC(CN(Cc2ccc(Cl)cc2)CC2CCOC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YFTOKBATYHGUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O.C2HF3O2/c21-20-7-5-18(6-8-20)13-23(14-19-9-10-24-15-19)12-17-3-1-16(11-22)2-4-17;3-2(4,5)1(6)7/h5-8,16-17,19H,1-4,9-15,22H2;(H,6,7).
What are the key properties of [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
[4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 464.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)methyl-(oxolan-3-ylmethyl)amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142934384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).