(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one

C15H10F3NO3 — CID 94545576

IUPAC(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one
SMILESO=C1O[C@@H](c2ccc(O)cc2)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)9-3-6-11-12(7-9)19-13(22-14(11)21)8-1-4-10(20)5-2-8/h1-7,13,19-20H/t13-/m0/s1
InChIKeyBTHXVASKUZHAGW-ZDUSSCGKSA-N
MW309.24 g/mol
LogP3.69
Rot. Bonds1

About (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one

(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one (PubChem CID 94545576) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one
PubChem CID94545576
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one
SMILESO=C1O[C@@H](c2ccc(O)cc2)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H10F3NO3/c16-15(17,18)9-3-6-11-12(7-9)19-13(22-14(11)21)8-1-4-10(20)5-2-8/h1-7,13,19-20H/t13-/m0/s1
InChIKeyBTHXVASKUZHAGW-ZDUSSCGKSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(trifluoromethyl)(18F)phenol
CID 71660610
4-[8-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
CID 10125843
(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
CID 71505773
4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143454430
(5S)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 69224006
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228714
(4R,5S)-5-(4-hydroxyphenyl)-4-[(1R)-1-hydroxy-3-phenylpropyl]-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 69170050
4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 77401770
2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
CID 172506984
(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 16758558
3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one?
The IUPAC name of (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one (CID 94545576) is (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one?
The canonical SMILES for (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one is O=C1O[C@@H](c2ccc(O)cc2)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one?
The InChIKey is BTHXVASKUZHAGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-15(17,18)9-3-6-11-12(7-9)19-13(22-14(11)21)8-1-4-10(20)5-2-8/h1-7,13,19-20H/t13-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one?
(2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one has a molecular weight of 309.24 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-4-one is sourced from PubChem (CID 94545576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).