2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine

C11H21F3N2 — CID 116535421

IUPAC2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC=CCCNC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H21F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h3,16H,1,4-9,15H2,2H3
InChIKeyWUMMKWJFZBXJTA-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.60
Rot. Bonds8

About 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine

2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 116535421) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID116535421
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC=CCCNC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H21F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h3,16H,1,4-9,15H2,2H3
InChIKeyWUMMKWJFZBXJTA-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 116535421) is 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is C=CCCNC(C)(CN)CCCC(F)(F)F.
What is the InChIKey of 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is WUMMKWJFZBXJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h3,16H,1,4-9,15H2,2H3.
What are the key properties of 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 238.30 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-but-3-enyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 116535421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).