1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone

C15H11F4NO — CID 176938927

IUPAC1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
SMILESCC(=O)c1c(F)cc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H11F4NO/c1-7-3-4-12(9(16)5-7)20-15-13(8(2)21)10(17)6-11(18)14(15)19/h3-6,20H,1-2H3
InChIKeyOWYSRYWDNWISRW-UHFFFAOYSA-N
MW297.25 g/mol
LogP4.50
Rot. Bonds3

About 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone

1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone (PubChem CID 176938927) has the molecular formula C15H11F4NO and a molecular weight of 297.25 g/mol. Its IUPAC name is 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
PubChem CID176938927
Molecular FormulaC15H11F4NO
Molecular Weight297.25 g/mol
Exact Mass297.08
IUPAC Name1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
SMILESCC(=O)c1c(F)cc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H11F4NO/c1-7-3-4-12(9(16)5-7)20-15-13(8(2)21)10(17)6-11(18)14(15)19/h3-6,20H,1-2H3
InChIKeyOWYSRYWDNWISRW-UHFFFAOYSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
CID 176938942
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone?
The IUPAC name of 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone (CID 176938927) is 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone.
What is the SMILES notation for 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone?
The canonical SMILES for 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone is CC(=O)c1c(F)cc(F)c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone?
The InChIKey is OWYSRYWDNWISRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO/c1-7-3-4-12(9(16)5-7)20-15-13(8(2)21)10(17)6-11(18)14(15)19/h3-6,20H,1-2H3.
What are the key properties of 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone?
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone has a molecular weight of 297.25 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone is sourced from PubChem (CID 176938927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).