(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one

C17H14F3NO3 — CID 1431707

IUPAC(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2ccccc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H14F3NO3/c1-11-16(22)21(14-4-2-3-5-15(14)23-11)10-12-6-8-13(9-7-12)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyXXNGDANDDPUZBC-LLVKDONJSA-N
MW337.30 g/mol
LogP3.90
Rot. Bonds3

About (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one

(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 1431707) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID1431707
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2ccccc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H14F3NO3/c1-11-16(22)21(14-4-2-3-5-15(14)23-11)10-12-6-8-13(9-7-12)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyXXNGDANDDPUZBC-LLVKDONJSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410372
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 43332422
(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581545
9-(2-methoxyethyl)-12-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163000608
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one
CID 95985647
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 24623208
N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
CID 176941435
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one (CID 1431707) is (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one is C[C@H]1Oc2ccccc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is XXNGDANDDPUZBC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-11-16(22)21(14-4-2-3-5-15(14)23-11)10-12-6-8-13(9-7-12)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 337.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).