1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone

C10H8F5NO — CID 171025688

IUPAC1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(N)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H8F5NO/c1-4(17)6-2-5(16)3-7(10(13,14)15)8(6)9(11)12/h2-3,9H,16H2,1H3
InChIKeyJKMDRZSZCCMDMR-UHFFFAOYSA-N
MW253.17 g/mol
LogP3.43
Rot. Bonds2

About 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone

1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171025688) has the molecular formula C10H8F5NO and a molecular weight of 253.17 g/mol. Its IUPAC name is 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171025688
Molecular FormulaC10H8F5NO
Molecular Weight253.17 g/mol
Exact Mass253.05
IUPAC Name1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(N)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H8F5NO/c1-4(17)6-2-5(16)3-7(10(13,14)15)8(6)9(11)12/h2-3,9H,16H2,1H3
InChIKeyJKMDRZSZCCMDMR-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 53.43
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-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
1-[2-(difluoromethyl)-5-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032505
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
1-[2-amino-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034016
5-amino-2-chloro-3-(trifluoromethyl)benzoic acid
CID 134413268
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725
5-amino-2,3-bis(trifluoromethyl)benzoyl chloride
CID 134629225
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032408
1-[3-(difluoromethyl)-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032603

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone (CID 171025688) is 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(N)cc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JKMDRZSZCCMDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO/c1-4(17)6-2-5(16)3-7(10(13,14)15)8(6)9(11)12/h2-3,9H,16H2,1H3.
What are the key properties of 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone?
1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 253.17 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171025688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).