3-(fluoromethyl)benzoyl chloride

C8H6ClFO — CID 88536338

IUPAC3-(fluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(CF)c1
InChIInChI=1S/C8H6ClFO/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4H,5H2
InChIKeyNSCJDVAMQUATJI-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.54
Rot. Bonds2

About 3-(fluoromethyl)benzoyl chloride

3-(fluoromethyl)benzoyl chloride (PubChem CID 88536338) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 3-(fluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-(fluoromethyl)benzoyl chloride
PubChem CID88536338
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name3-(fluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(CF)c1
InChIInChI=1S/C8H6ClFO/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4H,5H2
InChIKeyNSCJDVAMQUATJI-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[3-(fluoromethyl)phenyl]propan-1-one
CID 117278674
3-(chlorosulfonylmethyl)benzoyl chloride
CID 163930770
(3-carbonochloridoylphenyl)methylcarbamic acid
CID 174223419
1,3-bis(fluoromethyl)benzene
CID 23234185
3-fluoro-5-(fluoromethyl)benzoyl chloride
CID 170750733
3-(thiophen-2-ylmethyl)benzoyl chloride
CID 175504095
3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
2-bromoethyl 3-(fluoromethyl)benzoate
CID 174485566
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
(3-carbonochloridoylphenyl)azanium
CID 143753008
(3-carbonochloridoylbenzoyl)chloranium
CID 148573269
3-(difluoromethyl)benzoyl chloride
CID 58552883

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)benzoyl chloride?
The IUPAC name of 3-(fluoromethyl)benzoyl chloride (CID 88536338) is 3-(fluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-(fluoromethyl)benzoyl chloride?
The canonical SMILES for 3-(fluoromethyl)benzoyl chloride is O=C(Cl)c1cccc(CF)c1.
What is the InChIKey of 3-(fluoromethyl)benzoyl chloride?
The InChIKey is NSCJDVAMQUATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4H,5H2.
What are the key properties of 3-(fluoromethyl)benzoyl chloride?
3-(fluoromethyl)benzoyl chloride has a molecular weight of 172.59 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)benzoyl chloride is sourced from PubChem (CID 88536338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).