2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride

C10H3ClF6O2 — CID 118828279

IUPAC2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
SMILESO=Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C10H3ClF6O2/c11-8(19)5-2-7(10(15,16)17)6(9(12,13)14)1-4(5)3-18/h1-3H
InChIKeyVPMDVTASZYFFDP-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.92
Rot. Bonds2

About 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride

2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride (PubChem CID 118828279) has the molecular formula C10H3ClF6O2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
PubChem CID118828279
Molecular FormulaC10H3ClF6O2
Molecular Weight304.57 g/mol
Exact Mass303.97
IUPAC Name2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
SMILESO=Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C10H3ClF6O2/c11-8(19)5-2-7(10(15,16)17)6(9(12,13)14)1-4(5)3-18/h1-3H
InChIKeyVPMDVTASZYFFDP-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863
5-formyl-4-iodo-2-(trifluoromethyl)benzoyl chloride
CID 171021507
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154
2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
CID 118846578
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
CID 171009286
3-formyl-5-nitro-2-(trifluoromethyl)benzoyl chloride
CID 171014775
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171015063
2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
CID 171024003
2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171015011
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride (CID 118828279) is 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride is O=Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is VPMDVTASZYFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF6O2/c11-8(19)5-2-7(10(15,16)17)6(9(12,13)14)1-4(5)3-18/h1-3H.
What are the key properties of 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride?
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 304.57 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 118828279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).