N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine

C13H15F4N — CID 103527880

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F4N/c1-9(2)5-6-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-5,7,18H,6,8H2,1-2H3
InChIKeyILEYGLJSLCRZGV-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.90
Rot. Bonds4

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527880) has the molecular formula C13H15F4N and a molecular weight of 261.26 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
PubChem CID103527880
Molecular FormulaC13H15F4N
Molecular Weight261.26 g/mol
Exact Mass261.11
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F4N/c1-9(2)5-6-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-5,7,18H,6,8H2,1-2H3
InChIKeyILEYGLJSLCRZGV-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
3-ethyl-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 103851684
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851137
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]formamide
CID 86071200
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991711
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine (CID 103527880) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine?
The InChIKey is ILEYGLJSLCRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N/c1-9(2)5-6-18-8-10-3-4-12(14)11(7-10)13(15,16)17/h3-5,7,18H,6,8H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine has a molecular weight of 261.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).