1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine

C21H38FN — CID 23123042

IUPAC1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCN(CC(C)CCC)C1(F)C=CC=CC1
InChIInChI=1S/C21H38FN/c1-4-6-7-8-9-10-14-18-23(19-20(3)15-5-2)21(22)16-12-11-13-17-21/h11-13,16,20H,4-10,14-15,17-19H2,1-3H3
InChIKeyZLKLNMSQDMCFOV-UHFFFAOYSA-N
MW323.54 g/mol
LogP6.66
Rot. Bonds13

About 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine

1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine (PubChem CID 23123042) has the molecular formula C21H38FN and a molecular weight of 323.54 g/mol. Its IUPAC name is 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
PubChem CID23123042
Molecular FormulaC21H38FN
Molecular Weight323.54 g/mol
Exact Mass323.30
IUPAC Name1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCN(CC(C)CCC)C1(F)C=CC=CC1
InChIInChI=1S/C21H38FN/c1-4-6-7-8-9-10-14-18-23(19-20(3)15-5-2)21(22)16-12-11-13-17-21/h11-13,16,20H,4-10,14-15,17-19H2,1-3H3
InChIKeyZLKLNMSQDMCFOV-UHFFFAOYSA-N
XLogP6.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine (CID 23123042) is 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine is CCCCCCCCCN(CC(C)CCC)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine?
The InChIKey is ZLKLNMSQDMCFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38FN/c1-4-6-7-8-9-10-14-18-23(19-20(3)15-5-2)21(22)16-12-11-13-17-21/h11-13,16,20H,4-10,14-15,17-19H2,1-3H3.
What are the key properties of 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine?
1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine has a molecular weight of 323.54 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).