(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile

C11H16FN — CID 88986984

IUPAC(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile
SMILESCCC(=C/C(F)=C(/C#N)CC)CC
InChIInChI=1S/C11H16FN/c1-4-9(5-2)7-11(12)10(6-3)8-13/h7H,4-6H2,1-3H3/b11-10-
InChIKeyKFGMSBLRFFVPPU-KHPPLWFESA-N
MW181.25 g/mol
LogP3.89
Rot. Bonds4

About (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile

(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile (PubChem CID 88986984) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile
PubChem CID88986984
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile
SMILESCCC(=C/C(F)=C(/C#N)CC)CC
InChIInChI=1S/C11H16FN/c1-4-9(5-2)7-11(12)10(6-3)8-13/h7H,4-6H2,1-3H3/b11-10-
InChIKeyKFGMSBLRFFVPPU-KHPPLWFESA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile?
The IUPAC name of (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile (CID 88986984) is (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile?
The canonical SMILES for (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile is CCC(=C/C(F)=C(/C#N)CC)CC.
What is the InChIKey of (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile?
The InChIKey is KFGMSBLRFFVPPU-KHPPLWFESA-N. The full InChI is InChI=1S/C11H16FN/c1-4-9(5-2)7-11(12)10(6-3)8-13/h7H,4-6H2,1-3H3/b11-10-.
What are the key properties of (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile?
(2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile has a molecular weight of 181.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2,5-diethyl-3-fluorohepta-2,4-dienenitrile is sourced from PubChem (CID 88986984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).