3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

C10H8ClF3O2 — CID 604961

IUPAC3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
SMILESCOC(C(=O)Cl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyPAORVUMOXXAMPL-UHFFFAOYSA-N
MW252.62 g/mol
LogP2.86
Rot. Bonds3

About 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride (PubChem CID 604961) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
PubChem CID604961
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
SMILESCOC(C(=O)Cl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyPAORVUMOXXAMPL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 52.86
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

alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride, (S)-(+)-
CID 2724611
(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride
CID 3080792
1-(Chloroformyl)benzyl acetate
CID 97698
O-Formyl-D-mandeloyl chloride
CID 11830408
3,3,3-Trifluoro-2-methoxy-2-phenylpropanal
CID 14711966
(3S)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one
CID 10955419
4,4,4-Trifluoro-3-methoxy-3-phenylbutan-2-one
CID 13793424
(3R)-4,4,4-trifluoro-3-methoxy-3-phenylbutan-2-one
CID 13793425
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal
CID 14711967
1,1,1-Trifluoro-3-methoxy-3-phenylpropan-2-one
CID 15039471
(R)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanal
CID 53802950
Methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 604963

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride?
The IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride (CID 604961) is 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride?
The canonical SMILES for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride is COC(C(=O)Cl)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride?
The InChIKey is PAORVUMOXXAMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride?
3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride has a molecular weight of 252.62 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride is sourced from PubChem (CID 604961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).