6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one

C16H12F3NO3 — CID 82228714

IUPAC6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(O)ccc2OC1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(6-10)7-14-15(22)20-12-8-11(21)4-5-13(12)23-14/h1-6,8,14,21H,7H2,(H,20,22)
InChIKeyMJSUKKHCHVTMBL-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.35
Rot. Bonds2

About 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228714) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228714
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(O)ccc2OC1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(6-10)7-14-15(22)20-12-8-11(21)4-5-13(12)23-14/h1-6,8,14,21H,7H2,(H,20,22)
InChIKeyMJSUKKHCHVTMBL-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9145083
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40505300
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
[4-(trifluoromethyl)phenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 33071381
2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228664
7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656
[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid
CID 174560495
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
(5S)-2-phenylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555574

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one (CID 82228714) is 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(O)ccc2OC1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MJSUKKHCHVTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(6-10)7-14-15(22)20-12-8-11(21)4-5-13(12)23-14/h1-6,8,14,21H,7H2,(H,20,22).
What are the key properties of 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one?
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).