1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride

C24H40ClFN2 — CID 23142878

IUPAC1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(CF)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C24H39FN2.ClH/c1-6-9-26-10-12-27(13-11-26)22-8-7-19(17-25)14-21(22)20-15-23(2,3)18-24(4,5)16-20;/h7-8,14,20H,6,9-13,15-18H2,1-5H3;1H
InChIKeyWRUJWYDDZMZZHD-UHFFFAOYSA-N
MW411.05 g/mol
LogP6.43
Rot. Bonds5

About 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride

1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride (PubChem CID 23142878) has the molecular formula C24H40ClFN2 and a molecular weight of 411.05 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
PubChem CID23142878
Molecular FormulaC24H40ClFN2
Molecular Weight411.05 g/mol
Exact Mass410.29
IUPAC Name1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(CF)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C24H39FN2.ClH/c1-6-9-26-10-12-27(13-11-26)22-8-7-19(17-25)14-21(22)20-15-23(2,3)18-24(4,5)16-20;/h7-8,14,20H,6,9-13,15-18H2,1-5H3;1H
InChIKeyWRUJWYDDZMZZHD-UHFFFAOYSA-N
XLogP6.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.05
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride (CID 23142878) is 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride is CCCN1CCN(c2ccc(CF)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The InChIKey is WRUJWYDDZMZZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN2.ClH/c1-6-9-26-10-12-27(13-11-26)22-8-7-19(17-25)14-21(22)20-15-23(2,3)18-24(4,5)16-20;/h7-8,14,20H,6,9-13,15-18H2,1-5H3;1H.
What are the key properties of 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride has a molecular weight of 411.05 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride is sourced from PubChem (CID 23142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).