2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride

C9H5ClF4O2 — CID 171020416

IUPAC2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(C(F)(F)F)cc(C(=O)Cl)c1F
InChIInChI=1S/C9H5ClF4O2/c1-16-6-3-4(9(12,13)14)2-5(7(6)11)8(10)15/h2-3H,1H3
InChIKeyKIOKSLWKEOYWDZ-UHFFFAOYSA-N
MW256.58 g/mol
LogP3.23
Rot. Bonds2

About 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride

2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride (PubChem CID 171020416) has the molecular formula C9H5ClF4O2 and a molecular weight of 256.58 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
PubChem CID171020416
Molecular FormulaC9H5ClF4O2
Molecular Weight256.58 g/mol
Exact Mass255.99
IUPAC Name2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(C(F)(F)F)cc(C(=O)Cl)c1F
InChIInChI=1S/C9H5ClF4O2/c1-16-6-3-4(9(12,13)14)2-5(7(6)11)8(10)15/h2-3H,1H3
InChIKeyKIOKSLWKEOYWDZ-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.58
LogP ≤ 53.23
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

2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl chloride
CID 86032170
2-chloro-1-[2-chloro-3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171028454
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171003829
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 117424974
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
3-amino-2,5-bis(trifluoromethyl)benzoyl chloride
CID 134624066
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117458077
2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride (CID 171020416) is 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride is COc1cc(C(F)(F)F)cc(C(=O)Cl)c1F.
What is the InChIKey of 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is KIOKSLWKEOYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O2/c1-16-6-3-4(9(12,13)14)2-5(7(6)11)8(10)15/h2-3H,1H3.
What are the key properties of 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride?
2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 256.58 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171020416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).