1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine

C21H32F7N — CID 87883104

IUPAC1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C21H32F7N/c1-3-11-17(2)16-29(19(23)13-8-6-9-14-19)21(27,28)18(22)12-7-4-5-10-15-20(24,25)26/h6,8-9,13,17-18H,3-5,7,10-12,14-16H2,1-2H3
InChIKeyXQXFLXDJTWXZLO-UHFFFAOYSA-N
MW431.48 g/mol
LogP7.74
Rot. Bonds13

About 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine

1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine (PubChem CID 87883104) has the molecular formula C21H32F7N and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
PubChem CID87883104
Molecular FormulaC21H32F7N
Molecular Weight431.48 g/mol
Exact Mass431.24
IUPAC Name1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C21H32F7N/c1-3-11-17(2)16-29(19(23)13-8-6-9-14-19)21(27,28)18(22)12-7-4-5-10-15-20(24,25)26/h6,8-9,13,17-18H,3-5,7,10-12,14-16H2,1-2H3
InChIKeyXQXFLXDJTWXZLO-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'}

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Related Compounds

N-(3-ethylheptyl)-1,5-difluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 17948343
N-butyl-1-fluoro-N-nonylcyclohexa-2,4-dien-1-amine
CID 17948359
1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
CID 23123042
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
N-ethyl-1-fluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 23123337
1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 23123387
1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine
CID 23123661
N-ethyl-1-fluoro-N-nonylcyclohexa-2,4-dien-1-amine
CID 23123695
1-fluoro-N-hexyl-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69896644
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
1-fluoro-N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882976
1-fluoro-N-(fluoromethyl)-N-(1,1,2,9,9,9-hexafluorononyl)cyclohexa-2,4-dien-1-amine
CID 87883095

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine (CID 87883104) is 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine is CCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)CCCCCCC(F)(F)F.
What is the InChIKey of 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is XQXFLXDJTWXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F7N/c1-3-11-17(2)16-29(19(23)13-8-6-9-14-19)21(27,28)18(22)12-7-4-5-10-15-20(24,25)26/h6,8-9,13,17-18H,3-5,7,10-12,14-16H2,1-2H3.
What are the key properties of 1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine?
1-fluoro-N-(1,1,2,9,9,9-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-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87883104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).