3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine

C13H21FN2 — CID 63844106

IUPAC3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine
SMILESCCC(CC)C(C)Nc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2/c1-4-10(5-2)9(3)16-13-7-11(14)6-12(15)8-13/h6-10,16H,4-5,15H2,1-3H3
InChIKeyAPLSUWQRPYAOGK-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.64
Rot. Bonds5

About 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine

3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine (PubChem CID 63844106) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine
PubChem CID63844106
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine
SMILESCCC(CC)C(C)Nc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2/c1-4-10(5-2)9(3)16-13-7-11(14)6-12(15)8-13/h6-10,16H,4-5,15H2,1-3H3
InChIKeyAPLSUWQRPYAOGK-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine (CID 63844106) is 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine is CCC(CC)C(C)Nc1cc(N)cc(F)c1.
What is the InChIKey of 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine?
The InChIKey is APLSUWQRPYAOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-4-10(5-2)9(3)16-13-7-11(14)6-12(15)8-13/h6-10,16H,4-5,15H2,1-3H3.
What are the key properties of 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine?
3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine has a molecular weight of 224.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 63844106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).