1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone

C12H11F4NO — CID 107291064

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F4NO/c1-2-5-17-7-11(18)8-3-4-9(10(13)6-8)12(14,15)16/h2-4,6,17H,1,5,7H2
InChIKeyLJWGMZCJZMOKGU-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone

1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone (PubChem CID 107291064) has the molecular formula C12H11F4NO and a molecular weight of 261.22 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
PubChem CID107291064
Molecular FormulaC12H11F4NO
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F4NO/c1-2-5-17-7-11(18)8-3-4-9(10(13)6-8)12(14,15)16/h2-4,6,17H,1,5,7H2
InChIKeyLJWGMZCJZMOKGU-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
1-(4-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 15982679
2-ethylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107288150
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 114211394
1-(2,3-dihydro-1H-inden-5-yl)-2-(prop-2-enylamino)ethanone
CID 82102300
1-(2,4-difluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589743
2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291304
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
CID 162579994

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone (CID 107291064) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone?
The InChIKey is LJWGMZCJZMOKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO/c1-2-5-17-7-11(18)8-3-4-9(10(13)6-8)12(14,15)16/h2-4,6,17H,1,5,7H2.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone has a molecular weight of 261.22 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 107291064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).