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

C13H14F3N — CID 170464790

IUPACN-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N/c1-10-6-7-11(5-3-4-8-17-2)9-12(10)13(14,15)16/h6-7,9,17H,4,8H2,1-2H3
InChIKeyQSEHDCHZCCVSKB-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.97
Rot. Bonds2

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

N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine (PubChem CID 170464790) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
PubChem CID170464790
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC NameN-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N/c1-10-6-7-11(5-3-4-8-17-2)9-12(10)13(14,15)16/h6-7,9,17H,4,8H2,1-2H3
InChIKeyQSEHDCHZCCVSKB-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170464975
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170465425
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
CID 107289500
3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine?
The IUPAC name of N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine (CID 170464790) is N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine is CNCCC#Cc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine?
The InChIKey is QSEHDCHZCCVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-10-6-7-11(5-3-4-8-17-2)9-12(10)13(14,15)16/h6-7,9,17H,4,8H2,1-2H3.
What are the key properties of N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine?
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine has a molecular weight of 241.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine is sourced from PubChem (CID 170464790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).