3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine

C9H12F3N3 — CID 104540631

IUPAC3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
SMILESNc1ncccc1NCCCC(F)(F)F
InChIInChI=1S/C9H12F3N3/c10-9(11,12)4-2-6-14-7-3-1-5-15-8(7)13/h1,3,5,14H,2,4,6H2,(H2,13,15)
InChIKeySNAAOHQZLPGABQ-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.42
Rot. Bonds4

About 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine

3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine (PubChem CID 104540631) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
PubChem CID104540631
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
SMILESNc1ncccc1NCCCC(F)(F)F
InChIInChI=1S/C9H12F3N3/c10-9(11,12)4-2-6-14-7-3-1-5-15-8(7)13/h1,3,5,14H,2,4,6H2,(H2,13,15)
InChIKeySNAAOHQZLPGABQ-UHFFFAOYSA-N
XLogP2.42
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2-amino-3-pyridinyl)amino]propoxy]ethanol
CID 106308989
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
3-N-[2-(dimethylamino)ethyl]pyridine-2,3-diamine
CID 91315804
3-N-(2,2-difluoroethyl)pyridine-2,3-diamine
CID 104540629
7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine
CID 83166181
3-N-(2-methylsulfonylethyl)pyridine-2,3-diamine
CID 104540004
2-[(2-amino-3-pyridinyl)amino]-N-methylethanesulfonamide
CID 106334140
3-N-(2-propan-2-yloxyethyl)pyridine-2,3-diamine
CID 104758771
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
3-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 163672199
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
3-N-prop-2-enylpyridine-2,3-diamine
CID 104540292

Frequently Asked Questions

What is the IUPAC name of 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine?
The IUPAC name of 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine (CID 104540631) is 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine.
What is the SMILES notation for 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine?
The canonical SMILES for 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine is Nc1ncccc1NCCCC(F)(F)F.
What is the InChIKey of 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine?
The InChIKey is SNAAOHQZLPGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c10-9(11,12)4-2-6-14-7-3-1-5-15-8(7)13/h1,3,5,14H,2,4,6H2,(H2,13,15).
What are the key properties of 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine?
3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine has a molecular weight of 219.21 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine is sourced from PubChem (CID 104540631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).