3-[3-(trifluoromethoxy)phenyl]propanoyl chloride

C10H8ClF3O2 — CID 22011082

IUPAC3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
SMILESO=C(Cl)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O2/c11-9(15)5-4-7-2-1-3-8(6-7)16-10(12,13)14/h1-3,6H,4-5H2
InChIKeyZGJRDZPYCATKBZ-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.28
Rot. Bonds4

About 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride

3-[3-(trifluoromethoxy)phenyl]propanoyl chloride (PubChem CID 22011082) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
PubChem CID22011082
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
SMILESO=C(Cl)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O2/c11-9(15)5-4-7-2-1-3-8(6-7)16-10(12,13)14/h1-3,6H,4-5H2
InChIKeyZGJRDZPYCATKBZ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-(3-chlorobutyl)-3-(trifluoromethoxy)benzene
CID 64515626
N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
CID 176540180
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484
1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride (CID 22011082) is 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride is O=C(Cl)CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride?
The InChIKey is ZGJRDZPYCATKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c11-9(15)5-4-7-2-1-3-8(6-7)16-10(12,13)14/h1-3,6H,4-5H2.
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride?
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride has a molecular weight of 252.62 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]propanoyl chloride is sourced from PubChem (CID 22011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).