3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine

C17H21F2N — CID 135190781

IUPAC3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine
SMILES[H]/N=C(\C)C(C1=CCCC=C1)C(C)C1=CCCC(F)=C1F
InChIInChI=1S/C17H21F2N/c1-11(14-9-6-10-15(18)17(14)19)16(12(2)20)13-7-4-3-5-8-13/h4,7-9,11,16,20H,3,5-6,10H2,1-2H3/b20-12+
InChIKeyQQKAXLJKAAXLTD-UDWIEESQSA-N
MW277.36 g/mol
LogP5.43
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine

3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine (PubChem CID 135190781) has the molecular formula C17H21F2N and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine
PubChem CID135190781
Molecular FormulaC17H21F2N
Molecular Weight277.36 g/mol
Exact Mass277.16
IUPAC Name3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine
SMILES[H]/N=C(\C)C(C1=CCCC=C1)C(C)C1=CCCC(F)=C1F
InChIInChI=1S/C17H21F2N/c1-11(14-9-6-10-15(18)17(14)19)16(12(2)20)13-7-4-3-5-8-13/h4,7-9,11,16,20H,3,5-6,10H2,1-2H3/b20-12+
InChIKeyQQKAXLJKAAXLTD-UDWIEESQSA-N
XLogP5.43
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine (CID 135190781) is 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine is [H]/N=C(\C)C(C1=CCCC=C1)C(C)C1=CCCC(F)=C1F.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine?
The InChIKey is QQKAXLJKAAXLTD-UDWIEESQSA-N. The full InChI is InChI=1S/C17H21F2N/c1-11(14-9-6-10-15(18)17(14)19)16(12(2)20)13-7-4-3-5-8-13/h4,7-9,11,16,20H,3,5-6,10H2,1-2H3/b20-12+.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine?
3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine has a molecular weight of 277.36 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-4-(5,6-difluorocyclohexa-1,5-dien-1-yl)pentan-2-imine is sourced from PubChem (CID 135190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).