2-(fluoromethyl)benzoyl chloride;dihydrochloride

C8H8Cl3FO — CID 141117669

IUPAC2-(fluoromethyl)benzoyl chloride;dihydrochloride
SMILESCl.Cl.O=C(Cl)c1ccccc1CF
InChIInChI=1S/C8H6ClFO.2ClH/c9-8(11)7-4-2-1-3-6(7)5-10;;/h1-4H,5H2;2*1H
InChIKeyKMPVZYQEEIPVDJ-UHFFFAOYSA-N
MW245.51 g/mol
LogP3.38
Rot. Bonds2

About 2-(fluoromethyl)benzoyl chloride;dihydrochloride

2-(fluoromethyl)benzoyl chloride;dihydrochloride (PubChem CID 141117669) has the molecular formula C8H8Cl3FO and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-(fluoromethyl)benzoyl chloride;dihydrochloride.

Molecular Properties

Compound Name2-(fluoromethyl)benzoyl chloride;dihydrochloride
PubChem CID141117669
Molecular FormulaC8H8Cl3FO
Molecular Weight245.51 g/mol
Exact Mass243.96
IUPAC Name2-(fluoromethyl)benzoyl chloride;dihydrochloride
SMILESCl.Cl.O=C(Cl)c1ccccc1CF
InChIInChI=1S/C8H6ClFO.2ClH/c9-8(11)7-4-2-1-3-6(7)5-10;;/h1-4H,5H2;2*1H
InChIKeyKMPVZYQEEIPVDJ-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 53.38
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-(fluoromethyl)-2-methylbenzoyl chloride
CID 141403868
2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
CID 89345303
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
2-fluorobenzoyl chloride;hydrochloride
CID 172728813
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
2-(fluoromethyl)-N-phenylbenzamide
CID 141101349
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
1-[2-(fluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84657859
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
2-fluorobenzoyl chloride
CID 9808
2-(azidomethyl)benzoyl chloride
CID 11171565

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)benzoyl chloride;dihydrochloride?
The IUPAC name of 2-(fluoromethyl)benzoyl chloride;dihydrochloride (CID 141117669) is 2-(fluoromethyl)benzoyl chloride;dihydrochloride.
What is the SMILES notation for 2-(fluoromethyl)benzoyl chloride;dihydrochloride?
The canonical SMILES for 2-(fluoromethyl)benzoyl chloride;dihydrochloride is Cl.Cl.O=C(Cl)c1ccccc1CF.
What is the InChIKey of 2-(fluoromethyl)benzoyl chloride;dihydrochloride?
The InChIKey is KMPVZYQEEIPVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO.2ClH/c9-8(11)7-4-2-1-3-6(7)5-10;;/h1-4H,5H2;2*1H.
What are the key properties of 2-(fluoromethyl)benzoyl chloride;dihydrochloride?
2-(fluoromethyl)benzoyl chloride;dihydrochloride has a molecular weight of 245.51 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)benzoyl chloride;dihydrochloride is sourced from PubChem (CID 141117669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).