4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride

C13H12ClF3O — CID 19688211

IUPAC4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESC=C(CC)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h5-6H,2,4H2,1,3H3
InChIKeyZBDYFYRVSDLSRL-UHFFFAOYSA-N
MW276.69 g/mol
LogP4.82
Rot. Bonds3

About 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride

4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 19688211) has the molecular formula C13H12ClF3O and a molecular weight of 276.69 g/mol. Its IUPAC name is 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID19688211
Molecular FormulaC13H12ClF3O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESC=C(CC)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h5-6H,2,4H2,1,3H3
InChIKeyZBDYFYRVSDLSRL-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.82
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

5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
CID 174308093
4-hexylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927273
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927434
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]ethanone
CID 131384997
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158286251

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 19688211) is 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride is C=C(CC)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is ZBDYFYRVSDLSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h5-6H,2,4H2,1,3H3.
What are the key properties of 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 276.69 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 19688211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).