2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one

C17H15F4NO2 — CID 138627399

IUPAC2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
SMILESCCC(Nc1ccc(F)cc1)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H15F4NO2/c1-2-15(22-13-8-6-12(18)7-9-13)16(23)11-4-3-5-14(10-11)24-17(19,20)21/h3-10,15,22H,2H2,1H3
InChIKeyQFHOTFZMADXCKN-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one

2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 138627399) has the molecular formula C17H15F4NO2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID138627399
Molecular FormulaC17H15F4NO2
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
SMILESCCC(Nc1ccc(F)cc1)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H15F4NO2/c1-2-15(22-13-8-6-12(18)7-9-13)16(23)11-4-3-5-14(10-11)24-17(19,20)21/h3-10,15,22H,2H2,1H3
InChIKeyQFHOTFZMADXCKN-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
N-[3-methyl-1-oxo-1-[3-(trifluoromethoxy)anilino]pentan-2-yl]benzamide
CID 55550380
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(5-fluoro-2-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 22079253
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one (CID 138627399) is 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one is CCC(Nc1ccc(F)cc1)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is QFHOTFZMADXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO2/c1-2-15(22-13-8-6-12(18)7-9-13)16(23)11-4-3-5-14(10-11)24-17(19,20)21/h3-10,15,22H,2H2,1H3.
What are the key properties of 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 341.30 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 138627399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).