N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine

C12H19ClFN3 — CID 79727656

IUPACN'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ncc(Cl)cc1F
InChIInChI=1S/C12H19ClFN3/c1-4-17(8-12(2,3)7-15)11-10(14)5-9(13)6-16-11/h5-6H,4,7-8,15H2,1-3H3
InChIKeySEKAYSRMIQLGHC-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.69
Rot. Bonds5

About N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine

N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine (PubChem CID 79727656) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
PubChem CID79727656
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC NameN'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ncc(Cl)cc1F
InChIInChI=1S/C12H19ClFN3/c1-4-17(8-12(2,3)7-15)11-10(14)5-9(13)6-16-11/h5-6H,4,7-8,15H2,1-3H3
InChIKeySEKAYSRMIQLGHC-UHFFFAOYSA-N
XLogP2.69
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine (CID 79727656) is N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine is CCN(CC(C)(C)CN)c1ncc(Cl)cc1F.
What is the InChIKey of N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The InChIKey is SEKAYSRMIQLGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3/c1-4-17(8-12(2,3)7-15)11-10(14)5-9(13)6-16-11/h5-6H,4,7-8,15H2,1-3H3.
What are the key properties of N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine has a molecular weight of 259.76 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-3-fluoro-2-pyridinyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79727656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).