3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile

C11H12F3N3 — CID 113327330

IUPAC3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CNCCCC(F)(F)F
InChIInChI=1S/C11H12F3N3/c12-11(13,14)4-2-5-16-8-9-3-1-6-17-10(9)7-15/h1,3,6,16H,2,4-5,8H2
InChIKeyLWAMYZWAJOOUKW-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.39
Rot. Bonds5

About 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile

3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile (PubChem CID 113327330) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile
PubChem CID113327330
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CNCCCC(F)(F)F
InChIInChI=1S/C11H12F3N3/c12-11(13,14)4-2-5-16-8-9-3-1-6-17-10(9)7-15/h1,3,6,16H,2,4-5,8H2
InChIKeyLWAMYZWAJOOUKW-UHFFFAOYSA-N
XLogP2.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-hydroxypentylamino)methyl]pyridine-2-carbonitrile
CID 107317244
3-[[2-(2-fluorophenyl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895527
3-[(2-cyclopentylethylamino)methyl]pyridine-2-carbonitrile
CID 62893680
3-[(2-pyridin-2-ylethylamino)methyl]pyridine-2-carbonitrile
CID 55127965
3-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]pyridine-2-carbonitrile
CID 62893892
3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile
CID 62894530
3-[(2-methylpropylamino)methyl]pyridine-2-carbonitrile
CID 62895521
4,4,4-trifluoro-N-(pyridin-2-ylmethyl)butan-1-amine
CID 79039082
3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyridine-2-carbonitrile
CID 106212165
N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115697579
3-[[(4-bromophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 62894511
3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 62894370

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile (CID 113327330) is 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1CNCCCC(F)(F)F.
What is the InChIKey of 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is LWAMYZWAJOOUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c12-11(13,14)4-2-5-16-8-9-3-1-6-17-10(9)7-15/h1,3,6,16H,2,4-5,8H2.
What are the key properties of 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile?
3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 243.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 113327330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).