N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine

C13H16F3N — CID 170496221

IUPACN-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N/c1-10-7-11(5-3-4-6-17-2)9-12(8-10)13(14,15)16/h3,5,7-9,17H,4,6H2,1-2H3
InChIKeyZLYNNKYISPBYCI-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.64
Rot. Bonds4

About N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine

N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 170496221) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID170496221
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCNCCC=Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N/c1-10-7-11(5-3-4-6-17-2)9-12(8-10)13(14,15)16/h3,5,7-9,17H,4,6H2,1-2H3
InChIKeyZLYNNKYISPBYCI-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

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal
CID 170482331
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496555
1-methyl-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)benzene
CID 139526492
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
CID 79703507
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79591557
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
CID 170496369

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 170496221) is N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine is CNCCC=Cc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is ZLYNNKYISPBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-10-7-11(5-3-4-6-17-2)9-12(8-10)13(14,15)16/h3,5,7-9,17H,4,6H2,1-2H3.
What are the key properties of N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
N-methyl-4-[3-methyl-5-(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-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).