1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C15H18ClF3N2O — CID 113078668

IUPAC1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H18ClF3N2O/c1-2-3-14(22)21-8-6-20(7-9-21)13-10-11(15(17,18)19)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDHZDTVAMHHESLD-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.81
Rot. Bonds3

About 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 113078668) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID113078668
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H18ClF3N2O/c1-2-3-14(22)21-8-6-20(7-9-21)13-10-11(15(17,18)19)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDHZDTVAMHHESLD-UHFFFAOYSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
CID 113078614
[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113078685
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108765
S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
CID 174875356
1-(4-acetylpiperazin-1-yl)-3-[2-chloro-5-(trifluoromethyl)anilino]propan-1-one
CID 109018223
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 113078668) is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is DHZDTVAMHHESLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O/c1-2-3-14(22)21-8-6-20(7-9-21)13-10-11(15(17,18)19)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 334.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 113078668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).