4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride

C22H27ClFN — CID 10451113

IUPAC4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(/C=C/c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H26FN.ClH/c1-24(2)22(20-6-4-3-5-7-20)16-14-19(15-17-22)9-8-18-10-12-21(23)13-11-18;/h3-13,19H,14-17H2,1-2H3;1H/b9-8+;
InChIKeyXCQUFZPUCPTPKC-HRNDJLQDSA-N
MW359.92 g/mol
LogP5.91
Rot. Bonds4

About 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride

4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride (PubChem CID 10451113) has the molecular formula C22H27ClFN and a molecular weight of 359.92 g/mol. Its IUPAC name is 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride
PubChem CID10451113
Molecular FormulaC22H27ClFN
Molecular Weight359.92 g/mol
Exact Mass359.18
IUPAC Name4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(/C=C/c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H26FN.ClH/c1-24(2)22(20-6-4-3-5-7-20)16-14-19(15-17-22)9-8-18-10-12-21(23)13-11-18;/h3-13,19H,14-17H2,1-2H3;1H/b9-8+;
InChIKeyXCQUFZPUCPTPKC-HRNDJLQDSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride?
The IUPAC name of 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride (CID 10451113) is 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride.
What is the SMILES notation for 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride?
The canonical SMILES for 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride is CN(C)C1(c2ccccc2)CCC(/C=C/c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride?
The InChIKey is XCQUFZPUCPTPKC-HRNDJLQDSA-N. The full InChI is InChI=1S/C22H26FN.ClH/c1-24(2)22(20-6-4-3-5-7-20)16-14-19(15-17-22)9-8-18-10-12-21(23)13-11-18;/h3-13,19H,14-17H2,1-2H3;1H/b9-8+;.
What are the key properties of 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride?
4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-fluorophenyl)ethenyl]-N,N-dimethyl-1-phenylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 10451113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).