1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone

C10H10F3NO — CID 171027981

IUPAC1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(N)c(C(F)(F)F)c1C
InChIInChI=1S/C10H10F3NO/c1-5-7(6(2)15)3-4-8(14)9(5)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyZONRQUYXUXVHMP-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.80
Rot. Bonds1

About 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone

1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171027981) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171027981
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(N)c(C(F)(F)F)c1C
InChIInChI=1S/C10H10F3NO/c1-5-7(6(2)15)3-4-8(14)9(5)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyZONRQUYXUXVHMP-UHFFFAOYSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
1-[4-amino-3-(difluoromethoxy)-2-(trifluoromethyl)phenyl]ethanone
CID 171028256
4-amino-2-ethyl-3-(trifluoromethyl)benzamide
CID 174774948
1-[4-amino-2-(difluoromethyl)-3-methylphenyl]ethanone
CID 170996734
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673
4-amino-2-ethyl-3-(trifluoromethyl)benzamide;hydrochloride
CID 174774947
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone (CID 171027981) is 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(N)c(C(F)(F)F)c1C.
What is the InChIKey of 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZONRQUYXUXVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-5-7(6(2)15)3-4-8(14)9(5)10(11,12)13/h3-4H,14H2,1-2H3.
What are the key properties of 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone?
1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 217.19 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171027981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).