2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride

C12H13ClF3NO — CID 117047857

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H13ClF3NO/c1-3-11(2,10(13)18)8-5-4-7(6-9(8)17)12(14,15)16/h4-6H,3,17H2,1-2H3
InChIKeyUKVWQLCMCYDUTQ-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.72
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride

2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride (PubChem CID 117047857) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
PubChem CID117047857
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H13ClF3NO/c1-3-11(2,10(13)18)8-5-4-7(6-9(8)17)12(14,15)16/h4-6H,3,17H2,1-2H3
InChIKeyUKVWQLCMCYDUTQ-UHFFFAOYSA-N
XLogP3.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048319
2-[2-amino-4-(trifluoromethyl)phenyl]-2-hydroxy-3,3-dimethyl-1-phenylbutan-1-one
CID 67705898
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine
CID 146253911
2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
CID 166641473
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride (CID 117047857) is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride is CCC(C)(C(=O)Cl)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride?
The InChIKey is UKVWQLCMCYDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-3-11(2,10(13)18)8-5-4-7(6-9(8)17)12(14,15)16/h4-6H,3,17H2,1-2H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride?
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride has a molecular weight of 279.69 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride is sourced from PubChem (CID 117047857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).