3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one

C16H16FNO2 — CID 122462928

IUPAC3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H16FNO2/c1-16(2)8-12-15(13(19)9-16)14(20-18-12)7-10-3-5-11(17)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyCEXQFDGHGAWMDW-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.56
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one

3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (PubChem CID 122462928) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
PubChem CID122462928
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H16FNO2/c1-16(2)8-12-15(13(19)9-16)14(20-18-12)7-10-3-5-11(17)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyCEXQFDGHGAWMDW-UHFFFAOYSA-N
XLogP3.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one with MolForge

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Related Compounds

Cambridge id 7139240
CID 806209
4-[(4,5,6,7-Tetrahydro-6,6-dimethyl-4-oxo-2,1-benzisoxazol-3-yl)methyl]benzonitrile
CID 122443039
4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile
CID 122462758
4-[(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide
CID 122462796
6,7-Dihydro-6,6-dimethyl-3-[[4-(methylsulfonyl)phenyl]methyl]-2,1-benzisoxazol-4(5h)-one
CID 122462980
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529
6,6-dimethyl-3-phenyl-6,7-dihydro-2,1-benzisoxazol-4(5H)-one
CID 709713
3-Benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
CID 4499193
(NZ)-N-(3-ethyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
CID 5895218
3-Butyl-6-phenyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 6285086
3-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
CID 145963932
4-[(4,5,6,7-Tetrahydro-6,6-dimethyl-2,1-benzisoxazol-3-yl)methyl]benzonitrile
CID 145965970

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (CID 122462928) is 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is CC1(C)CC(=O)c2c(noc2Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The InChIKey is CEXQFDGHGAWMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-16(2)8-12-15(13(19)9-16)14(20-18-12)7-10-3-5-11(17)6-4-10/h3-6H,7-9H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one has a molecular weight of 273.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is sourced from PubChem (CID 122462928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).