4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

C18H12ClF6NO2 — CID 87197016

IUPAC4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1ccc(C2=NCCO2)cc1.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO.C8H4ClF3O/c11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H,5-6H2;1-4H
InChIKeyNNRSDLUTLCWDHA-UHFFFAOYSA-N
MW423.74 g/mol
LogP5.57
Rot. Bonds2

About 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 87197016) has the molecular formula C18H12ClF6NO2 and a molecular weight of 423.74 g/mol. Its IUPAC name is 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID87197016
Molecular FormulaC18H12ClF6NO2
Molecular Weight423.74 g/mol
Exact Mass423.05
IUPAC Name4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1ccc(C2=NCCO2)cc1.O=C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO.C8H4ClF3O/c11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H,5-6H2;1-4H
InChIKeyNNRSDLUTLCWDHA-UHFFFAOYSA-N
XLogP5.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 87197016) is 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1ccc(C2=NCCO2)cc1.O=C(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is NNRSDLUTLCWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO.C8H4ClF3O/c11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9;9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H,5-6H2;1-4H.
What are the key properties of 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 423.74 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)benzoyl chloride;2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 87197016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).