N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine

C12H13F3N2O — CID 170465208

IUPACN-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O/c1-16-7-3-2-4-10-5-6-11(17-8-10)18-9-12(13,14)15/h5-6,8,16H,3,7,9H2,1H3
InChIKeyMSCYIWWIMHVJBY-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.98
Rot. Bonds4

About N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine

N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine (PubChem CID 170465208) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
PubChem CID170465208
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
SMILESCNCCC#Cc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O/c1-16-7-3-2-4-10-5-6-11(17-8-10)18-9-12(13,14)15/h5-6,8,16H,3,7,9H2,1H3
InChIKeyMSCYIWWIMHVJBY-UHFFFAOYSA-N
XLogP1.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 170466988
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
5-(iodomethyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 162562842
6-[2-(methylamino)ethoxy]pyridine-3-carbonitrile
CID 62349619
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 174836554
6-(2,2,2-trifluoroethoxy)pyridine-3-thiol
CID 123782720
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 56815275
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine?
The IUPAC name of N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine (CID 170465208) is N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine is CNCCC#Cc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine?
The InChIKey is MSCYIWWIMHVJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-16-7-3-2-4-10-5-6-11(17-8-10)18-9-12(13,14)15/h5-6,8,16H,3,7,9H2,1H3.
What are the key properties of N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine?
N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine has a molecular weight of 258.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine is sourced from PubChem (CID 170465208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).