1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride

C12H12ClF4NO — CID 162264563

IUPAC1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCN1
InChIInChI=1S/C12H11F4NO.ClH/c13-9-5-7(1-2-8(9)12(14,15)16)6-11(18)10-3-4-17-10;/h1-2,5,10,17H,3-4,6H2;1H/t10-;/m0./s1
InChIKeyDQTIATKFCPCEFB-PPHPATTJSA-N
MW297.68 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 162264563) has the molecular formula C12H12ClF4NO and a molecular weight of 297.68 g/mol. Its IUPAC name is 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID162264563
Molecular FormulaC12H12ClF4NO
Molecular Weight297.68 g/mol
Exact Mass297.05
IUPAC Name1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCN1
InChIInChI=1S/C12H11F4NO.ClH/c13-9-5-7(1-2-8(9)12(14,15)16)6-11(18)10-3-4-17-10;/h1-2,5,10,17H,3-4,6H2;1H/t10-;/m0./s1
InChIKeyDQTIATKFCPCEFB-PPHPATTJSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Methylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 71550921
2-{[4-(Trifluoromethyl)phenyl]methyl}piperidin-4-one
CID 18630853
2-Azetidinyl(4-fluorophenyl)methanone
CID 19772066
N-[2-(aminomethyl)-4-oxoazetidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 20341984
2-(2-Fluorophenyl)-1-(4-fluoropiperidin-4-yl)ethanone
CID 22248491
4-(4-Fluorophenyl)-3-(methylamino)butan-2-one
CID 22983739
1-Amino-3-[4-(trifluoromethyl)phenyl]propan-2-one;hydrochloride
CID 53403164
N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53852061
(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 57903960
(3S)-4-(3,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 57987767
4-(Tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one
CID 58061646
2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[(2S)-piperidin-2-yl]ethanone
CID 58563975

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 162264563) is 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCN1.
What is the InChIKey of 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is DQTIATKFCPCEFB-PPHPATTJSA-N. The full InChI is InChI=1S/C12H11F4NO.ClH/c13-9-5-7(1-2-8(9)12(14,15)16)6-11(18)10-3-4-17-10;/h1-2,5,10,17H,3-4,6H2;1H/t10-;/m0./s1.
What are the key properties of 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 297.68 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 162264563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).