2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride

C8H3Cl2F3O — CID 10776597

IUPAC2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride
SMILESCc1c(F)c(F)c(Cl)c(C(=O)Cl)c1F
InChIInChI=1S/C8H3Cl2F3O/c1-2-5(11)3(8(10)14)4(9)7(13)6(2)12/h1H3
InChIKeyUOTNJBURPZHXOW-UHFFFAOYSA-N
MW243.01 g/mol
LogP3.44
Rot. Bonds1

About 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride

2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride (PubChem CID 10776597) has the molecular formula C8H3Cl2F3O and a molecular weight of 243.01 g/mol. Its IUPAC name is 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride
PubChem CID10776597
Molecular FormulaC8H3Cl2F3O
Molecular Weight243.01 g/mol
Exact Mass241.95
IUPAC Name2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride
SMILESCc1c(F)c(F)c(Cl)c(C(=O)Cl)c1F
InChIInChI=1S/C8H3Cl2F3O/c1-2-5(11)3(8(10)14)4(9)7(13)6(2)12/h1H3
InChIKeyUOTNJBURPZHXOW-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.01
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl chloride
CID 54448923
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene
CID 175248816
ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate
CID 121002249
2,4,5,6-tetrafluorobenzene-1,3-dicarbonyl chloride
CID 18764629
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
CID 142110542
1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene
CID 166765212
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride?
The IUPAC name of 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride (CID 10776597) is 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride.
What is the SMILES notation for 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride?
The canonical SMILES for 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride is Cc1c(F)c(F)c(Cl)c(C(=O)Cl)c1F.
What is the InChIKey of 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride?
The InChIKey is UOTNJBURPZHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O/c1-2-5(11)3(8(10)14)4(9)7(13)6(2)12/h1H3.
What are the key properties of 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride?
2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride has a molecular weight of 243.01 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride is sourced from PubChem (CID 10776597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).