2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine

C9H13ClFN3 — CID 79728574

IUPAC2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine
SMILESCCC(CN)Nc1ncc(Cl)cc1F
InChIInChI=1S/C9H13ClFN3/c1-2-7(4-12)14-9-8(11)3-6(10)5-13-9/h3,5,7H,2,4,12H2,1H3,(H,13,14)
InChIKeyDQLLOMAAOVZITH-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.02
Rot. Bonds4

About 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine

2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine (PubChem CID 79728574) has the molecular formula C9H13ClFN3 and a molecular weight of 217.68 g/mol. Its IUPAC name is 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine
PubChem CID79728574
Molecular FormulaC9H13ClFN3
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC Name2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine
SMILESCCC(CN)Nc1ncc(Cl)cc1F
InChIInChI=1S/C9H13ClFN3/c1-2-7(4-12)14-9-8(11)3-6(10)5-13-9/h3,5,7H,2,4,12H2,1H3,(H,13,14)
InChIKeyDQLLOMAAOVZITH-UHFFFAOYSA-N
XLogP2.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine?
The IUPAC name of 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine (CID 79728574) is 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine.
What is the SMILES notation for 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine?
The canonical SMILES for 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine is CCC(CN)Nc1ncc(Cl)cc1F.
What is the InChIKey of 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine?
The InChIKey is DQLLOMAAOVZITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-2-7(4-12)14-9-8(11)3-6(10)5-13-9/h3,5,7H,2,4,12H2,1H3,(H,13,14).
What are the key properties of 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine?
2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine has a molecular weight of 217.68 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-3-fluoro-2-pyridinyl)butane-1,2-diamine is sourced from PubChem (CID 79728574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).