1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine

C12H13F4N — CID 115814424

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-3-4-11(17-2)8-5-6-10(13)9(7-8)12(14,15)16/h3,5-7,11,17H,1,4H2,2H3
InChIKeyZFXNKPCSEQVRGS-UHFFFAOYSA-N
MW247.23 g/mol
LogP3.68
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine (PubChem CID 115814424) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
PubChem CID115814424
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-3-4-11(17-2)8-5-6-10(13)9(7-8)12(14,15)16/h3,5-7,11,17H,1,4H2,2H3
InChIKeyZFXNKPCSEQVRGS-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
CID 107288956
N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
CID 115815034
2-cyclopentylsulfanyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107288990
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115841034
1-(3-chlorophenyl)-N-methylbut-3-en-1-amine
CID 61380748
1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene
CID 143472724
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
CID 107289120
3,3,3-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107288813
N-[2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 104986585
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine (CID 115814424) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine is C=CCC(NC)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
The InChIKey is ZFXNKPCSEQVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N/c1-3-4-11(17-2)8-5-6-10(13)9(7-8)12(14,15)16/h3,5-7,11,17H,1,4H2,2H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine has a molecular weight of 247.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine is sourced from PubChem (CID 115814424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).