(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C13H9F4NO2 — CID 15516907

IUPAC(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCC#C[C@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIInChI=1S/C13H9F4NO2/c1-2-3-7-12(13(15,16)17)10-8(14)5-4-6-9(10)18-11(19)20-12/h4-6H,2H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyONRIKESGIHQCDK-LBPRGKRZSA-N
MW287.21 g/mol
LogP3.56
Rot. Bonds

About (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 15516907) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID15516907
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCC#C[C@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIInChI=1S/C13H9F4NO2/c1-2-3-7-12(13(15,16)17)10-8(14)5-4-6-9(10)18-11(19)20-12/h4-6H,2H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyONRIKESGIHQCDK-LBPRGKRZSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 15516907) is (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CCC#C[C@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21.
What is the InChIKey of (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is ONRIKESGIHQCDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H9F4NO2/c1-2-3-7-12(13(15,16)17)10-8(14)5-4-6-9(10)18-11(19)20-12/h4-6H,2H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 287.21 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 15516907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).