3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine

C16H23FN2 — CID 106228166

IUPAC3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine
SMILESC#CC(CCC)NC(C)(CN)Cc1ccccc1F
InChIInChI=1S/C16H23FN2/c1-4-8-14(5-2)19-16(3,12-18)11-13-9-6-7-10-15(13)17/h2,6-7,9-10,14,19H,4,8,11-12,18H2,1,3H3
InChIKeyXFHSJXGOJJNSBX-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.48
Rot. Bonds7

About 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine

3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine (PubChem CID 106228166) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine
PubChem CID106228166
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine
SMILESC#CC(CCC)NC(C)(CN)Cc1ccccc1F
InChIInChI=1S/C16H23FN2/c1-4-8-14(5-2)19-16(3,12-18)11-13-9-6-7-10-15(13)17/h2,6-7,9-10,14,19H,4,8,11-12,18H2,1,3H3
InChIKeyXFHSJXGOJJNSBX-UHFFFAOYSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?
The IUPAC name of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine (CID 106228166) is 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine.
What is the SMILES notation for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?
The canonical SMILES for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine is C#CC(CCC)NC(C)(CN)Cc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?
The InChIKey is XFHSJXGOJJNSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-4-8-14(5-2)19-16(3,12-18)11-13-9-6-7-10-15(13)17/h2,6-7,9-10,14,19H,4,8,11-12,18H2,1,3H3.
What are the key properties of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?
3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine has a molecular weight of 262.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine is sourced from PubChem (CID 106228166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).