2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile

C15H17F2N — CID 89277372

IUPAC2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile
SMILESC=C/C=C(\C=C/CC)C1C=C(F)C(C#N)C(F)C1
InChIInChI=1S/C15H17F2N/c1-3-5-7-11(6-4-2)12-8-14(16)13(10-18)15(17)9-12/h4-8,12-13,15H,2-3,9H2,1H3/b7-5-,11-6+
InChIKeyRNAOOFZDZJMQNR-LAVHUSFLSA-N
MW249.30 g/mol
LogP4.42
Rot. Bonds4

About 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile

2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile (PubChem CID 89277372) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile
PubChem CID89277372
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile
SMILESC=C/C=C(\C=C/CC)C1C=C(F)C(C#N)C(F)C1
InChIInChI=1S/C15H17F2N/c1-3-5-7-11(6-4-2)12-8-14(16)13(10-18)15(17)9-12/h4-8,12-13,15H,2-3,9H2,1H3/b7-5-,11-6+
InChIKeyRNAOOFZDZJMQNR-LAVHUSFLSA-N
XLogP4.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 89014
CID 89014
CID 107099
CID 107099
CID 176438036
CID 176438036
CID 56615957
CID 56615957
CID 67614328
CID 67614328
CID 67968123
CID 67968123
CID 68909420
CID 68909420
CID 70190485
CID 70190485
CID 70316371
CID 70316371
CID 90982951
CID 90982951
CID 91296693
CID 91296693
CID 117715548
CID 117715548

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile (CID 89277372) is 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile is C=C/C=C(\C=C/CC)C1C=C(F)C(C#N)C(F)C1.
What is the InChIKey of 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile?
The InChIKey is RNAOOFZDZJMQNR-LAVHUSFLSA-N. The full InChI is InChI=1S/C15H17F2N/c1-3-5-7-11(6-4-2)12-8-14(16)13(10-18)15(17)9-12/h4-8,12-13,15H,2-3,9H2,1H3/b7-5-,11-6+.
What are the key properties of 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile?
2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 89277372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).