(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone

C12H12FNO2 — CID 121016013

IUPAC(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)COC(C(=O)c2cccc(F)c2)=N1
InChIInChI=1S/C12H12FNO2/c1-12(2)7-16-11(14-12)10(15)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3
InChIKeyKLPBUIABPAKUMS-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.22
Rot. Bonds2

About (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone

(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone (PubChem CID 121016013) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone
PubChem CID121016013
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)COC(C(=O)c2cccc(F)c2)=N1
InChIInChI=1S/C12H12FNO2/c1-12(2)7-16-11(14-12)10(15)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3
InChIKeyKLPBUIABPAKUMS-UHFFFAOYSA-N
XLogP2.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone (CID 121016013) is (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone is CC1(C)COC(C(=O)c2cccc(F)c2)=N1.
What is the InChIKey of (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone?
The InChIKey is KLPBUIABPAKUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-12(2)7-16-11(14-12)10(15)8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3.
What are the key properties of (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone?
(4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone has a molecular weight of 221.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-5H-1,3-oxazol-2-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 121016013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).