4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine

C25H31F5N2 — CID 53322824

IUPAC4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIInChI=1S/C25H31F5N2/c26-21-9-12-23(27)20(15-21)16-24(31)19-7-10-22(11-8-19)32(14-4-13-25(28,29)30)17-18-5-2-1-3-6-18/h1-3,5-6,9,12,15,19,22,24H,4,7-8,10-11,13-14,16-17,31H2/t19?,22?,24-/m1/s1
InChIKeySBALHHSRJPLVIC-MXJXRJBTSA-N
MW454.53 g/mol
LogP6.24
Rot. Bonds9

About 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine

4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine (PubChem CID 53322824) has the molecular formula C25H31F5N2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
PubChem CID53322824
Molecular FormulaC25H31F5N2
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIInChI=1S/C25H31F5N2/c26-21-9-12-23(27)20(15-21)16-24(31)19-7-10-22(11-8-19)32(14-4-13-25(28,29)30)17-18-5-2-1-3-6-18/h1-3,5-6,9,12,15,19,22,24H,4,7-8,10-11,13-14,16-17,31H2/t19?,22?,24-/m1/s1
InChIKeySBALHHSRJPLVIC-MXJXRJBTSA-N
XLogP6.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The IUPAC name of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine (CID 53322824) is 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The canonical SMILES for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine is N[C@H](Cc1cc(F)ccc1F)C1CCC(N(CCCC(F)(F)F)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The InChIKey is SBALHHSRJPLVIC-MXJXRJBTSA-N. The full InChI is InChI=1S/C25H31F5N2/c26-21-9-12-23(27)20(15-21)16-24(31)19-7-10-22(11-8-19)32(14-4-13-25(28,29)30)17-18-5-2-1-3-6-18/h1-3,5-6,9,12,15,19,22,24H,4,7-8,10-11,13-14,16-17,31H2/t19?,22?,24-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine has a molecular weight of 454.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-benzyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine is sourced from PubChem (CID 53322824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).