5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

C14H9F5INO — CID 163520323

IUPAC5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=CC(F)(F)c1oc(-c2cccc(C(F)(F)F)c2)nc1CI
InChIInChI=1S/C14H9F5INO/c1-2-13(15,16)11-10(7-20)21-12(22-11)8-4-3-5-9(6-8)14(17,18)19/h2-6H,1,7H2
InChIKeyDKGPCEZNOWENDG-UHFFFAOYSA-N
MW429.13 g/mol
LogP5.57
Rot. Bonds4

About 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 163520323) has the molecular formula C14H9F5INO and a molecular weight of 429.13 g/mol. Its IUPAC name is 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID163520323
Molecular FormulaC14H9F5INO
Molecular Weight429.13 g/mol
Exact Mass428.96
IUPAC Name5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=CC(F)(F)c1oc(-c2cccc(C(F)(F)F)c2)nc1CI
InChIInChI=1S/C14H9F5INO/c1-2-13(15,16)11-10(7-20)21-12(22-11)8-4-3-5-9(6-8)14(17,18)19/h2-6H,1,7H2
InChIKeyDKGPCEZNOWENDG-UHFFFAOYSA-N
XLogP5.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.13
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 21334537
4-ethyl-5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 142936042
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
4-(methoxymethyl)-5-(2,2,2-trifluoroethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 170147212
5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56758334
5-methyl-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56750905
(2R)-3-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]propane-1,2-diol
CID 95202912
5-methyl-4-(1,2,4-triazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56750372
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
4-(cyclohexyloxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 141095379
4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride
CID 154889410
2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 56757456

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (CID 163520323) is 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is C=CC(F)(F)c1oc(-c2cccc(C(F)(F)F)c2)nc1CI.
What is the InChIKey of 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is DKGPCEZNOWENDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5INO/c1-2-13(15,16)11-10(7-20)21-12(22-11)8-4-3-5-9(6-8)14(17,18)19/h2-6H,1,7H2.
What are the key properties of 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 429.13 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroprop-2-enyl)-4-(iodomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 163520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).