2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole

C13H11FN2O — CID 123356610

IUPAC2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole
SMILES[C-]#[N+]C(C)(C)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O/c1-13(2,15-3)11-8-17-12(16-11)9-4-6-10(14)7-5-9/h4-8H,1-2H3
InChIKeyMPLXHHXKUMMETD-UHFFFAOYSA-N
MW230.24 g/mol
LogP3.64
Rot. Bonds2

About 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole

2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole (PubChem CID 123356610) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole
PubChem CID123356610
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole
SMILES[C-]#[N+]C(C)(C)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O/c1-13(2,15-3)11-8-17-12(16-11)9-4-6-10(14)7-5-9/h4-8H,1-2H3
InChIKeyMPLXHHXKUMMETD-UHFFFAOYSA-N
XLogP3.64
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(4-fluorophenyl)-1,3-oxazole
CID 21176471
2-(4-fluorophenyl)-4-propan-2-yl-1,3-oxazole
CID 146379712
2-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-oxazole
CID 102468704
1-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 60726482
2-[4-(4-methyl-1,3-oxazol-2-yl)phenyl]propan-2-ol
CID 84682769
4-(azidomethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 61373650
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]propanoic acid
CID 67322415
2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propanenitrile
CID 67324339
2-amino-1-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanol
CID 67322495
4-(butylsulfanylmethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 78845847
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
2-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole
CID 90223933

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole (CID 123356610) is 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole is [C-]#[N+]C(C)(C)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole?
The InChIKey is MPLXHHXKUMMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-13(2,15-3)11-8-17-12(16-11)9-4-6-10(14)7-5-9/h4-8H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole?
2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole has a molecular weight of 230.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole is sourced from PubChem (CID 123356610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).