(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone

C15H9F4NO2 — CID 110639332

IUPAC(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H9F4NO2/c16-8-1-4-12-11(7-8)20(5-6-22-12)15(21)9-2-3-10(17)14(19)13(9)18/h1-4,7H,5-6H2
InChIKeyNVMWMFQNMYLHDN-UHFFFAOYSA-N
MW311.23 g/mol
LogP3.28
Rot. Bonds1

About (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone

(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 110639332) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID110639332
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H9F4NO2/c16-8-1-4-12-11(7-8)20(5-6-22-12)15(21)9-2-3-10(17)14(19)13(9)18/h1-4,7H,5-6H2
InChIKeyNVMWMFQNMYLHDN-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-fluorophenyl)methanone
CID 110639427
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 46195276
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone
CID 138993221
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
CID 110742359
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 159894981

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone (CID 110639332) is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCOc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is NVMWMFQNMYLHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO2/c16-8-1-4-12-11(7-8)20(5-6-22-12)15(21)9-2-3-10(17)14(19)13(9)18/h1-4,7H,5-6H2.
What are the key properties of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone?
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 311.23 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110639332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).