(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine

C26H25F2N — CID 59118818

IUPAC(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine
SMILESC[C@@]1(c2cc(F)cc(F)c2)C=C[C@H](NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H25F2N/c1-26(21-16-22(27)18-23(28)17-21)14-12-24(13-15-26)29-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,14,16-18,24-25,29H,13,15H2,1H3/t24-,26+/m0/s1
InChIKeyFHBUYGGKLWXNMQ-AZGAKELHSA-N
MW389.49 g/mol
LogP6.32
Rot. Bonds5

About (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine

(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine (PubChem CID 59118818) has the molecular formula C26H25F2N and a molecular weight of 389.49 g/mol. Its IUPAC name is (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine
PubChem CID59118818
Molecular FormulaC26H25F2N
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine
SMILESC[C@@]1(c2cc(F)cc(F)c2)C=C[C@H](NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H25F2N/c1-26(21-16-22(27)18-23(28)17-21)14-12-24(13-15-26)29-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,14,16-18,24-25,29H,13,15H2,1H3/t24-,26+/m0/s1
InChIKeyFHBUYGGKLWXNMQ-AZGAKELHSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine?
The IUPAC name of (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine (CID 59118818) is (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine.
What is the SMILES notation for (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine?
The canonical SMILES for (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine is C[C@@]1(c2cc(F)cc(F)c2)C=C[C@H](NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine?
The InChIKey is FHBUYGGKLWXNMQ-AZGAKELHSA-N. The full InChI is InChI=1S/C26H25F2N/c1-26(21-16-22(27)18-23(28)17-21)14-12-24(13-15-26)29-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,14,16-18,24-25,29H,13,15H2,1H3/t24-,26+/m0/s1.
What are the key properties of (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine?
(1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine has a molecular weight of 389.49 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-benzhydryl-4-(3,5-difluorophenyl)-4-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 59118818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).