1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone

C10H11F2NO — CID 170996744

IUPAC1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(C(F)F)cc1N
InChIInChI=1S/C10H11F2NO/c1-5-3-8(6(2)14)9(13)4-7(5)10(11)12/h3-4,10H,13H2,1-2H3
InChIKeyYHSOBMAHXUKJIN-UHFFFAOYSA-N
MW199.20 g/mol
LogP2.72
Rot. Bonds2

About 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone

1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone (PubChem CID 170996744) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
PubChem CID170996744
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(C(F)F)cc1N
InChIInChI=1S/C10H11F2NO/c1-5-3-8(6(2)14)9(13)4-7(5)10(11)12/h3-4,10H,13H2,1-2H3
InChIKeyYHSOBMAHXUKJIN-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone (CID 170996744) is 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone is CC(=O)c1cc(C)c(C(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone?
The InChIKey is YHSOBMAHXUKJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO/c1-5-3-8(6(2)14)9(13)4-7(5)10(11)12/h3-4,10H,13H2,1-2H3.
What are the key properties of 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone?
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone has a molecular weight of 199.20 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone is sourced from PubChem (CID 170996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).