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

C16H21F8N — CID 23123661

IUPAC1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(CF)C1(F)C=CC=CC1
InChIInChI=1S/C16H21F8N/c1-2-3-4-8-11-14(19,20)15(21,22)16(23,24)25(12-17)13(18)9-6-5-7-10-13/h5-7,9H,2-4,8,10-12H2,1H3
InChIKeyBFRQRHJQJVIQSB-UHFFFAOYSA-N
MW379.34 g/mol
LogP6.23
Rot. Bonds10

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

1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine (PubChem CID 23123661) has the molecular formula C16H21F8N and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine
PubChem CID23123661
Molecular FormulaC16H21F8N
Molecular Weight379.34 g/mol
Exact Mass379.15
IUPAC Name1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(CF)C1(F)C=CC=CC1
InChIInChI=1S/C16H21F8N/c1-2-3-4-8-11-14(19,20)15(21,22)16(23,24)25(12-17)13(18)9-6-5-7-10-13/h5-7,9H,2-4,8,10-12H2,1H3
InChIKeyBFRQRHJQJVIQSB-UHFFFAOYSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 56.23
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-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine (CID 23123661) is 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine is CCCCCCC(F)(F)C(F)(F)C(F)(F)N(CF)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is BFRQRHJQJVIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F8N/c1-2-3-4-8-11-14(19,20)15(21,22)16(23,24)25(12-17)13(18)9-6-5-7-10-13/h5-7,9H,2-4,8,10-12H2,1H3.
What are the key properties of 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine?
1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 379.34 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(fluoromethyl)-N-(1,1,2,2,3,3-hexafluorononyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23123661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).