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

C12H13F4N — CID 113465470

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=CCCNCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h2,4-5,7,17H,1,3,6,8H2
InChIKeyNVMVKFFYHNRENN-UHFFFAOYSA-N
MW247.23 g/mol
LogP3.51
Rot. Bonds5

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

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine (PubChem CID 113465470) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
PubChem CID113465470
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=CCCNCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h2,4-5,7,17H,1,3,6,8H2
InChIKeyNVMVKFFYHNRENN-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.51
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-[(2-fluorophenyl)methyl]-1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 112731308
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 78927299
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103821573
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxypropan-1-amine
CID 102696977
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-thiophen-3-ylmethanamine
CID 78921732
2-ethoxy-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114941536
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 78921852
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 78921086
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 78921861
2,6-dibromo-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]aniline
CID 107597623
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111890085
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267548

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine (CID 113465470) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine is C=CCCNCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The InChIKey is NVMVKFFYHNRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h2,4-5,7,17H,1,3,6,8H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine has a molecular weight of 247.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine is sourced from PubChem (CID 113465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).