1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride

C24H36ClFN2 — CID 23141664

IUPAC1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
SMILESCC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C24H35FN2.ClH/c1-23(2)14-19(15-24(3,4)17-23)21-13-20(25)7-8-22(21)27-11-9-26(10-12-27)16-18-5-6-18;/h7-8,13-14,18H,5-6,9-12,15-17H2,1-4H3;1H
InChIKeyMIBCDAFDMGJFRI-UHFFFAOYSA-N
MW407.02 g/mol
LogP6.01
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride (PubChem CID 23141664) has the molecular formula C24H36ClFN2 and a molecular weight of 407.02 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
PubChem CID23141664
Molecular FormulaC24H36ClFN2
Molecular Weight407.02 g/mol
Exact Mass406.26
IUPAC Name1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
SMILESCC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C24H35FN2.ClH/c1-23(2)14-19(15-24(3,4)17-23)21-13-20(25)7-8-22(21)27-11-9-26(10-12-27)16-18-5-6-18;/h7-8,13-14,18H,5-6,9-12,15-17H2,1-4H3;1H
InChIKeyMIBCDAFDMGJFRI-UHFFFAOYSA-N
XLogP6.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.02
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride (CID 23141664) is 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride is CC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The InChIKey is MIBCDAFDMGJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2.ClH/c1-23(2)14-19(15-24(3,4)17-23)21-13-20(25)7-8-22(21)27-11-9-26(10-12-27)16-18-5-6-18;/h7-8,13-14,18H,5-6,9-12,15-17H2,1-4H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride has a molecular weight of 407.02 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).