[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C14H16ClF3N2O — CID 63395121

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H16ClF3N2O/c15-5-6-19-7-9-20(10-8-19)13(21)11-1-3-12(4-2-11)14(16,17)18/h1-4H,5-10H2
InChIKeyIQAMRROSGRAOAV-UHFFFAOYSA-N
MW320.74 g/mol
LogP2.70
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 63395121) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID63395121
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H16ClF3N2O/c15-5-6-19-7-9-20(10-8-19)13(21)11-1-3-12(4-2-11)14(16,17)18/h1-4H,5-10H2
InChIKeyIQAMRROSGRAOAV-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71783092

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 63395121) is [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IQAMRROSGRAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c15-5-6-19-7-9-20(10-8-19)13(21)11-1-3-12(4-2-11)14(16,17)18/h1-4H,5-10H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 320.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 63395121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).