1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine

C21H32F7N — CID 23123387

IUPAC1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(CC(C)CCC)C1(F)C=CC=CC1
InChIInChI=1S/C21H32F7N/c1-4-6-7-11-15-19(23,24)20(25,26)21(27,28)29(16-17(3)12-5-2)18(22)13-9-8-10-14-18/h8-10,13,17H,4-7,11-12,14-16H2,1-3H3
InChIKeyKCPWOBPCMMQLFL-UHFFFAOYSA-N
MW431.48 g/mol
LogP7.74
Rot. Bonds13

About 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine

1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine (PubChem CID 23123387) has the molecular formula C21H32F7N and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
PubChem CID23123387
Molecular FormulaC21H32F7N
Molecular Weight431.48 g/mol
Exact Mass431.24
IUPAC Name1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(CC(C)CCC)C1(F)C=CC=CC1
InChIInChI=1S/C21H32F7N/c1-4-6-7-11-15-19(23,24)20(25,26)21(27,28)29(16-17(3)12-5-2)18(22)13-9-8-10-14-18/h8-10,13,17H,4-7,11-12,14-16H2,1-3H3
InChIKeyKCPWOBPCMMQLFL-UHFFFAOYSA-N
XLogP7.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 57.74
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine (CID 23123387) is 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine is CCCCCCC(F)(F)C(F)(F)C(F)(F)N(CC(C)CCC)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is KCPWOBPCMMQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F7N/c1-4-6-7-11-15-19(23,24)20(25,26)21(27,28)29(16-17(3)12-5-2)18(22)13-9-8-10-14-18/h8-10,13,17H,4-7,11-12,14-16H2,1-3H3.
What are the key properties of 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 431.48 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23123387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).