3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine

C9H21FN2 — CID 112567861

IUPAC3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine
SMILESCCCC(F)(CN)C(C)NCC
InChIInChI=1S/C9H21FN2/c1-4-6-9(10,7-11)8(3)12-5-2/h8,12H,4-7,11H2,1-3H3
InChIKeyLKNDDDNKOLGHAD-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.45
Rot. Bonds6

About 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine

3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine (PubChem CID 112567861) has the molecular formula C9H21FN2 and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine
PubChem CID112567861
Molecular FormulaC9H21FN2
Molecular Weight176.28 g/mol
Exact Mass176.17
IUPAC Name3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine
SMILESCCCC(F)(CN)C(C)NCC
InChIInChI=1S/C9H21FN2/c1-4-6-9(10,7-11)8(3)12-5-2/h8,12H,4-7,11H2,1-3H3
InChIKeyLKNDDDNKOLGHAD-UHFFFAOYSA-N
XLogP1.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine?
The IUPAC name of 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine (CID 112567861) is 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine is CCCC(F)(CN)C(C)NCC.
What is the InChIKey of 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine?
The InChIKey is LKNDDDNKOLGHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21FN2/c1-4-6-9(10,7-11)8(3)12-5-2/h8,12H,4-7,11H2,1-3H3.
What are the key properties of 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine?
3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine has a molecular weight of 176.28 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-2-fluoro-2-propylbutane-1,3-diamine is sourced from PubChem (CID 112567861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).