3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one

C15H14F3NO3 — CID 141103175

IUPAC3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
SMILESO=C1CCC(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)11-2-4-13-10(5-11)7-19(8-22-13)14(21)9-1-3-12(20)6-9/h2,4-5,9H,1,3,6-8H2
InChIKeyACHVIXPXXXAOGT-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.75
Rot. Bonds1

About 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one

3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one (PubChem CID 141103175) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
PubChem CID141103175
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
SMILESO=C1CCC(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)11-2-4-13-10(5-11)7-19(8-22-13)14(21)9-1-3-12(20)6-9/h2,4-5,9H,1,3,6-8H2
InChIKeyACHVIXPXXXAOGT-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
CID 141103180
4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
CID 123316473
2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione
CID 130413566
3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
CID 159485755
3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclohexan-1-one
CID 143492784
(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
CID 11465811
5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 11225928
5-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 153120466
[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 11752232
3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid
CID 89085058
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
[(2R)-piperidin-2-yl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 138057289

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The IUPAC name of 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one (CID 141103175) is 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The canonical SMILES for 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one is O=C1CCC(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The InChIKey is ACHVIXPXXXAOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)11-2-4-13-10(5-11)7-19(8-22-13)14(21)9-1-3-12(20)6-9/h2,4-5,9H,1,3,6-8H2.
What are the key properties of 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one has a molecular weight of 313.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one is sourced from PubChem (CID 141103175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).