3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride

C17H11ClF4O3 — CID 137406421

IUPAC3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(C2CC2)c1F
InChIInChI=1S/C17H11ClF4O3/c18-16(23)14-13(8-7-12(15(14)19)9-1-2-9)24-10-3-5-11(6-4-10)25-17(20,21)22/h3-9H,1-2H2
InChIKeyYJTHOVLQNOYGOF-UHFFFAOYSA-N
MW374.72 g/mol
LogP5.77
Rot. Bonds5

About 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride

3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride (PubChem CID 137406421) has the molecular formula C17H11ClF4O3 and a molecular weight of 374.72 g/mol. Its IUPAC name is 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride.

Molecular Properties

Compound Name3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride
PubChem CID137406421
Molecular FormulaC17H11ClF4O3
Molecular Weight374.72 g/mol
Exact Mass374.03
IUPAC Name3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(C2CC2)c1F
InChIInChI=1S/C17H11ClF4O3/c18-16(23)14-13(8-7-12(15(14)19)9-1-2-9)24-10-3-5-11(6-4-10)25-17(20,21)22/h3-9H,1-2H2
InChIKeyYJTHOVLQNOYGOF-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
CID 118146362
2-(chloromethyl)-1-cyclopropyl-4-(trifluoromethoxy)benzene
CID 174897462
methyl 1-oxo-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
CID 137406823
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
N-(3-carbamoyl-4-fluorophenyl)-2,3-difluoro-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 137406357
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
2-[4-(trifluoromethoxy)phenoxy]phenol
CID 19755907
4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241506
5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320577

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride?
The IUPAC name of 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride (CID 137406421) is 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride.
What is the SMILES notation for 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride?
The canonical SMILES for 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride is O=C(Cl)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(C2CC2)c1F.
What is the InChIKey of 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride?
The InChIKey is YJTHOVLQNOYGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4O3/c18-16(23)14-13(8-7-12(15(14)19)9-1-2-9)24-10-3-5-11(6-4-10)25-17(20,21)22/h3-9H,1-2H2.
What are the key properties of 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride?
3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride has a molecular weight of 374.72 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride is sourced from PubChem (CID 137406421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).