5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine

C11H12F3N3 — CID 170464899

IUPAC5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCNCCC#Cc1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3/c1-16-5-3-2-4-8-6-9(11(12,13)14)10(15)17-7-8/h6-7,16H,3,5H2,1H3,(H2,15,17)
InChIKeyBJBRKDSPLZEXKE-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.64
Rot. Bonds2

About 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine

5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 170464899) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID170464899
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCNCCC#Cc1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3/c1-16-5-3-2-4-8-6-9(11(12,13)14)10(15)17-7-8/h6-7,16H,3,5H2,1H3,(H2,15,17)
InChIKeyBJBRKDSPLZEXKE-UHFFFAOYSA-N
XLogP1.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485449
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170464975
N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
CID 170465208
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170465425
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine (CID 170464899) is 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine is CNCCC#Cc1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BJBRKDSPLZEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-16-5-3-2-4-8-6-9(11(12,13)14)10(15)17-7-8/h6-7,16H,3,5H2,1H3,(H2,15,17).
What are the key properties of 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine?
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 243.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170464899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).