1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one

C16H20ClF3N2O — CID 113078672

IUPAC1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H20ClF3N2O/c1-11(2)9-15(23)22-7-5-21(6-8-22)14-10-12(16(18,19)20)3-4-13(14)17/h3-4,10-11H,5-9H2,1-2H3
InChIKeyNBEHTZHMUGIPLF-UHFFFAOYSA-N
MW348.80 g/mol
LogP4.05
Rot. Bonds3

About 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 113078672) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID113078672
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H20ClF3N2O/c1-11(2)9-15(23)22-7-5-21(6-8-22)14-10-12(16(18,19)20)3-4-13(14)17/h3-4,10-11H,5-9H2,1-2H3
InChIKeyNBEHTZHMUGIPLF-UHFFFAOYSA-N
XLogP4.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 130471099
[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
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
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-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one
CID 83272602

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one (CID 113078672) is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is NBEHTZHMUGIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-11(2)9-15(23)22-7-5-21(6-8-22)14-10-12(16(18,19)20)3-4-13(14)17/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 348.80 g/mol, XLogP of 4.05, 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]-3-methylbutan-1-one is sourced from PubChem (CID 113078672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).