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

C13H16F3N — CID 170496226

IUPACN-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H16F3N/c1-10-11(6-3-4-9-17-2)7-5-8-12(10)13(14,15)16/h3,5-8,17H,4,9H2,1-2H3
InChIKeyPKNNIJITFXJOLK-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.64
Rot. Bonds4

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

N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 170496226) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID170496226
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H16F3N/c1-10-11(6-3-4-9-17-2)7-5-8-12(10)13(14,15)16/h3,5-8,17H,4,9H2,1-2H3
InChIKeyPKNNIJITFXJOLK-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169474051
2-methyl-1-[(E)-prop-1-enyl]-3-(trifluoromethyl)benzene
CID 176961443
2-fluoro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495366
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79590331
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
4-(2-fluoro-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495257
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
N-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 155749063
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 170496226) is N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine is CNCCC=Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is PKNNIJITFXJOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-10-11(6-3-4-9-17-2)7-5-8-12(10)13(14,15)16/h3,5-8,17H,4,9H2,1-2H3.
What are the key properties of N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170496226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).