2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine

C13H27FN2 — CID 170040888

IUPAC2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine
SMILESC=C(NCC(F)C(C)CCCNC)C(C)C
InChIInChI=1S/C13H27FN2/c1-10(2)12(4)16-9-13(14)11(3)7-6-8-15-5/h10-11,13,15-16H,4,6-9H2,1-3,5H3
InChIKeyHTMUEEAIIHEWLB-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.72
Rot. Bonds9

About 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine

2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine (PubChem CID 170040888) has the molecular formula C13H27FN2 and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound Name2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine
PubChem CID170040888
Molecular FormulaC13H27FN2
Molecular Weight230.37 g/mol
Exact Mass230.22
IUPAC Name2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine
SMILESC=C(NCC(F)C(C)CCCNC)C(C)C
InChIInChI=1S/C13H27FN2/c1-10(2)12(4)16-9-13(14)11(3)7-6-8-15-5/h10-11,13,15-16H,4,6-9H2,1-3,5H3
InChIKeyHTMUEEAIIHEWLB-UHFFFAOYSA-N
XLogP2.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine?
The IUPAC name of 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine (CID 170040888) is 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine.
What is the SMILES notation for 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine?
The canonical SMILES for 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine is C=C(NCC(F)C(C)CCCNC)C(C)C.
What is the InChIKey of 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine?
The InChIKey is HTMUEEAIIHEWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2/c1-10(2)12(4)16-9-13(14)11(3)7-6-8-15-5/h10-11,13,15-16H,4,6-9H2,1-3,5H3.
What are the key properties of 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine?
2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine has a molecular weight of 230.37 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N',3-dimethyl-N-(3-methylbut-1-en-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 170040888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).