N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine

C28H56FN — CID 145405414

IUPACN-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine
SMILESC=C(CCCCCCCN(CC)CCCC(C)(C)F)C(C)CCCCCCCCC
InChIInChI=1S/C28H56FN/c1-7-9-10-11-12-14-17-21-26(3)27(4)22-18-15-13-16-19-24-30(8-2)25-20-23-28(5,6)29/h26H,4,7-25H2,1-3,5-6H3
InChIKeyAZLWQCUBHXFOHU-UHFFFAOYSA-N
MW425.76 g/mol
LogP9.51
Rot. Bonds22

About N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine

N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine (PubChem CID 145405414) has the molecular formula C28H56FN and a molecular weight of 425.76 g/mol. Its IUPAC name is N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine
PubChem CID145405414
Molecular FormulaC28H56FN
Molecular Weight425.76 g/mol
Exact Mass425.44
IUPAC NameN-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine
SMILESC=C(CCCCCCCN(CC)CCCC(C)(C)F)C(C)CCCCCCCCC
InChIInChI=1S/C28H56FN/c1-7-9-10-11-12-14-17-21-26(3)27(4)22-18-15-13-16-19-24-30(8-2)25-20-23-28(5,6)29/h26H,4,7-25H2,1-3,5-6H3
InChIKeyAZLWQCUBHXFOHU-UHFFFAOYSA-N
XLogP9.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine?
The IUPAC name of N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine (CID 145405414) is N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine.
What is the SMILES notation for N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine?
The canonical SMILES for N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine is C=C(CCCCCCCN(CC)CCCC(C)(C)F)C(C)CCCCCCCCC.
What is the InChIKey of N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine?
The InChIKey is AZLWQCUBHXFOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56FN/c1-7-9-10-11-12-14-17-21-26(3)27(4)22-18-15-13-16-19-24-30(8-2)25-20-23-28(5,6)29/h26H,4,7-25H2,1-3,5-6H3.
What are the key properties of N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine?
N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine has a molecular weight of 425.76 g/mol, XLogP of 9.51, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluoro-4-methylpentyl)-9-methyl-8-methylideneoctadecan-1-amine is sourced from PubChem (CID 145405414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).