2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole

C16H18FNO — CID 20625406

IUPAC2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC#CCCc1ccc(C2=NC(C)(C)CO2)c(F)c1
InChIInChI=1S/C16H18FNO/c1-4-5-6-7-12-8-9-13(14(17)10-12)15-18-16(2,3)11-19-15/h8-10H,6-7,11H2,1-3H3
InChIKeyNDBRKABHVXLXKN-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.34
Rot. Bonds3

About 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 20625406) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID20625406
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC#CCCc1ccc(C2=NC(C)(C)CO2)c(F)c1
InChIInChI=1S/C16H18FNO/c1-4-5-6-7-12-8-9-13(14(17)10-12)15-18-16(2,3)11-19-15/h8-10H,6-7,11H2,1-3H3
InChIKeyNDBRKABHVXLXKN-UHFFFAOYSA-N
XLogP3.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-difluoro-4-pent-3-ynylbenzene
CID 83936202
2-(2-bromo-4-pentylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15327816
2-[4-fluoro-2-(4-fluorophenyl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 122212429
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 175377299
2-(2-bromo-4-chlorophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 123499622
5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 12527052
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
CID 13047584
2-(1-ethylnaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 10848489
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 10583839
1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
2-(1-methoxynaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
CID 21275658

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 20625406) is 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole is CC#CCCc1ccc(C2=NC(C)(C)CO2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is NDBRKABHVXLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-4-5-6-7-12-8-9-13(14(17)10-12)15-18-16(2,3)11-19-15/h8-10H,6-7,11H2,1-3H3.
What are the key properties of 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 259.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 20625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).