[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone

C18H22ClF3N2O — CID 113080057

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22ClF3N2O/c19-16-7-6-14(12-15(16)18(20,21)22)23-8-10-24(11-9-23)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyRLNVRMVCCQAMLE-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.59
Rot. Bonds2

About [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone (PubChem CID 113080057) has the molecular formula C18H22ClF3N2O and a molecular weight of 374.83 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
PubChem CID113080057
Molecular FormulaC18H22ClF3N2O
Molecular Weight374.83 g/mol
Exact Mass374.14
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22ClF3N2O/c19-16-7-6-14(12-15(16)18(20,21)22)23-8-10-24(11-9-23)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyRLNVRMVCCQAMLE-UHFFFAOYSA-N
XLogP4.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2532194
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone (CID 113080057) is [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is RLNVRMVCCQAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O/c19-16-7-6-14(12-15(16)18(20,21)22)23-8-10-24(11-9-23)17(25)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 374.83 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 113080057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).