N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine

C26H50FN — CID 170075652

IUPACN-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine
SMILESC=CC(=C)CCCC(CCC)C(CCCCC)N(C)C(CCC)CC(F)CC
InChIInChI=1S/C26H50FN/c1-8-13-14-20-26(23(16-9-2)19-15-18-22(6)11-4)28(7)25(17-10-3)21-24(27)12-5/h11,23-26H,4,6,8-10,12-21H2,1-3,5,7H3
InChIKeyVXJKPJUQPXVFED-UHFFFAOYSA-N
MW395.69 g/mol
LogP8.50
Rot. Bonds19

About N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine

N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine (PubChem CID 170075652) has the molecular formula C26H50FN and a molecular weight of 395.69 g/mol. Its IUPAC name is N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine.

Molecular Properties

Compound NameN-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine
PubChem CID170075652
Molecular FormulaC26H50FN
Molecular Weight395.69 g/mol
Exact Mass395.39
IUPAC NameN-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine
SMILESC=CC(=C)CCCC(CCC)C(CCCCC)N(C)C(CCC)CC(F)CC
InChIInChI=1S/C26H50FN/c1-8-13-14-20-26(23(16-9-2)19-15-18-22(6)11-4)28(7)25(17-10-3)21-24(27)12-5/h11,23-26H,4,6,8-10,12-21H2,1-3,5,7H3
InChIKeyVXJKPJUQPXVFED-UHFFFAOYSA-N
XLogP8.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.69
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine?
The IUPAC name of N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine (CID 170075652) is N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine.
What is the SMILES notation for N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine?
The canonical SMILES for N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine is C=CC(=C)CCCC(CCC)C(CCCCC)N(C)C(CCC)CC(F)CC.
What is the InChIKey of N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine?
The InChIKey is VXJKPJUQPXVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50FN/c1-8-13-14-20-26(23(16-9-2)19-15-18-22(6)11-4)28(7)25(17-10-3)21-24(27)12-5/h11,23-26H,4,6,8-10,12-21H2,1-3,5,7H3.
What are the key properties of N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine?
N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine has a molecular weight of 395.69 g/mol, XLogP of 8.50, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluorooctan-4-yl)-N-methyl-11-methylidene-7-propyltridec-12-en-6-amine is sourced from PubChem (CID 170075652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).