3-(2,2,2-trifluoroethoxy)benzoyl chloride

C9H6ClF3O2 — CID 95928099

IUPAC3-(2,2,2-trifluoroethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c10-8(14)6-2-1-3-7(4-6)15-5-9(11,12)13/h1-4H,5H2
InChIKeyPMEHOGMVXNLCRN-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.01
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)benzoyl chloride

3-(2,2,2-trifluoroethoxy)benzoyl chloride (PubChem CID 95928099) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)benzoyl chloride
PubChem CID95928099
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name3-(2,2,2-trifluoroethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c10-8(14)6-2-1-3-7(4-6)15-5-9(11,12)13/h1-4H,5H2
InChIKeyPMEHOGMVXNLCRN-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.01
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

3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
CID 99770173
3-(bromomethoxy)benzoyl chloride
CID 174361316
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
N-[3-(2,2,2-trifluoroethoxy)phenyl]formamide
CID 168653348
4-oxo-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 55654482
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19283768
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19329009
N-(1-ethyl-5-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19394355

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)benzoyl chloride?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)benzoyl chloride (CID 95928099) is 3-(2,2,2-trifluoroethoxy)benzoyl chloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)benzoyl chloride?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)benzoyl chloride is O=C(Cl)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)benzoyl chloride?
The InChIKey is PMEHOGMVXNLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-8(14)6-2-1-3-7(4-6)15-5-9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)benzoyl chloride?
3-(2,2,2-trifluoroethoxy)benzoyl chloride has a molecular weight of 238.59 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)benzoyl chloride is sourced from PubChem (CID 95928099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).