(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C14H16F4N2O — CID 120573034

IUPAC(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC1NCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1C
InChIInChI=1S/C14H16F4N2O/c1-8-9(2)20(6-5-19-8)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyYATBURGRXPBWIC-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.67
Rot. Bonds1

About (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 120573034) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID120573034
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC1NCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1C
InChIInChI=1S/C14H16F4N2O/c1-8-9(2)20(6-5-19-8)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyYATBURGRXPBWIC-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461
(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570706
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573234
(2,3-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 120569604
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
(2,3-dimethylpiperazin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120571015
(2,3-dimethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 120569646
(2,3-dimethylpiperazin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120571014
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 120573186

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 120573034) is (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is CC1NCCN(C(=O)c2cc(C(F)(F)F)ccc2F)C1C.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is YATBURGRXPBWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-8-9(2)20(6-5-19-8)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7-9,19H,5-6H2,1-2H3.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 304.29 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 120573034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).