3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine

C14H21F3N4 — CID 28818192

IUPAC3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESNc1ncc(C(F)(F)F)cc1NCCCCN1CCCC1
InChIInChI=1S/C14H21F3N4/c15-14(16,17)11-9-12(13(18)20-10-11)19-5-1-2-6-21-7-3-4-8-21/h9-10,19H,1-8H2,(H2,18,20)
InChIKeyUNTARBZMDHVRLQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.97
Rot. Bonds6

About 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine

3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 28818192) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID28818192
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESNc1ncc(C(F)(F)F)cc1NCCCCN1CCCC1
InChIInChI=1S/C14H21F3N4/c15-14(16,17)11-9-12(13(18)20-10-11)19-5-1-2-6-21-7-3-4-8-21/h9-10,19H,1-8H2,(H2,18,20)
InChIKeyUNTARBZMDHVRLQ-UHFFFAOYSA-N
XLogP2.97
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine (CID 28818192) is 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine is Nc1ncc(C(F)(F)F)cc1NCCCCN1CCCC1.
What is the InChIKey of 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is UNTARBZMDHVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c15-14(16,17)11-9-12(13(18)20-10-11)19-5-1-2-6-21-7-3-4-8-21/h9-10,19H,1-8H2,(H2,18,20).
What are the key properties of 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 302.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-pyrrolidin-1-ylbutyl)-5-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 28818192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).