3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one

C10H7ClF4O2 — CID 134626100

IUPAC3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cccc(F)c1OC(F)(F)F
InChIInChI=1S/C10H7ClF4O2/c11-5-4-8(16)6-2-1-3-7(12)9(6)17-10(13,14)15/h1-3H,4-5H2
InChIKeyQBDFEFPNLCDWPS-UHFFFAOYSA-N
MW270.61 g/mol
LogP3.54
Rot. Bonds4

About 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one

3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134626100) has the molecular formula C10H7ClF4O2 and a molecular weight of 270.61 g/mol. Its IUPAC name is 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134626100
Molecular FormulaC10H7ClF4O2
Molecular Weight270.61 g/mol
Exact Mass270.01
IUPAC Name3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cccc(F)c1OC(F)(F)F
InChIInChI=1S/C10H7ClF4O2/c11-5-4-8(16)6-2-1-3-7(12)9(6)17-10(13,14)15/h1-3H,4-5H2
InChIKeyQBDFEFPNLCDWPS-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.61
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one (CID 134626100) is 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCCl)c1cccc(F)c1OC(F)(F)F.
What is the InChIKey of 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is QBDFEFPNLCDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O2/c11-5-4-8(16)6-2-1-3-7(12)9(6)17-10(13,14)15/h1-3H,4-5H2.
What are the key properties of 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one?
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 270.61 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134626100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).