2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine

C13H16F3N — CID 115900097

IUPAC2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
SMILESC=C(C)CNC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-9(2)8-17-10(3)11-4-6-12(7-5-11)13(14,15)16/h4-7,10,17H,1,8H2,2-3H3
InChIKeyXFWGRLBVWCUFJE-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine

2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine (PubChem CID 115900097) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
PubChem CID115900097
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
SMILESC=C(C)CNC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-9(2)8-17-10(3)11-4-6-12(7-5-11)13(14,15)16/h4-7,10,17H,1,8H2,2-3H3
InChIKeyXFWGRLBVWCUFJE-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.93
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

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81352556
2-methyl-N-(1-phenylethyl)prop-2-en-1-amine
CID 60684137
N-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetamide
CID 43566828
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371487
N,N-dimethyl-4-[1-(2-methylprop-2-enylamino)ethyl]aniline
CID 114449211
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371407
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
N-[4-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]acetamide
CID 42955452
N-cyclopropyl-N-methyl-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 99820860
N-ethyl-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 105039166
2-methyl-N-[2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43103125
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine (CID 115900097) is 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine is C=C(C)CNC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine?
The InChIKey is XFWGRLBVWCUFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-9(2)8-17-10(3)11-4-6-12(7-5-11)13(14,15)16/h4-7,10,17H,1,8H2,2-3H3.
What are the key properties of 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine?
2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115900097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).