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

C16H12F3NO2 — CID 141178570

IUPAC2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C16H12F3NO2/c1-9-15(21)20-13-8-11(4-7-14(13)22-9)10-2-5-12(6-3-10)16(17,18)19/h2-9H,1H3,(H,20,21)
InChIKeyVPARSXJYJKXOAQ-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.09
Rot. Bonds1

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

2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 141178570) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
PubChem CID141178570
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C16H12F3NO2/c1-9-15(21)20-13-8-11(4-7-14(13)22-9)10-2-5-12(6-3-10)16(17,18)19/h2-9H,1H3,(H,20,21)
InChIKeyVPARSXJYJKXOAQ-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
6-[(~{e})-(3-Fluoranyl-6~{h}-Benzo[c][1]benzoxepin-11-Ylidene)methyl]-4~{h}-1,4-Benzoxazin-3-One
CID 118796369
N-(4-acetamidophenyl)-2-(4-phenylphenoxy)acetamide
CID 1015551
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757
N-(2-methoxyphenyl)-2-(2-naphthyloxy)acetamide
CID 1717965
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
(2Z)-2-benzylidene-2H-1,4-benzoxazin-3(4H)-one
CID 12348491
4-[2-(4-Ethylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16299176
4H-Benzo[1,4]oxazin-3-one, 6-methyl-2-morpholin-4-yl-2-trifluoromethyl-
CID 3244826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (CID 141178570) is 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VPARSXJYJKXOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-9-15(21)20-13-8-11(4-7-14(13)22-9)10-2-5-12(6-3-10)16(17,18)19/h2-9H,1H3,(H,20,21).
What are the key properties of 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 307.27 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 141178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).