(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate

C16H14FNO2 — CID 70236423

IUPAC(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2=CCC(F)(C#N)C=C2)cc1
InChIInChI=1S/C16H14FNO2/c1-2-12-3-5-13(6-4-12)15(19)20-14-7-9-16(17,11-18)10-8-14/h3-9H,2,10H2,1H3
InChIKeyPZONMMUSHVZWME-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.48
Rot. Bonds3

About (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate

(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate (PubChem CID 70236423) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate.

Molecular Properties

Compound Name(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate
PubChem CID70236423
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2=CCC(F)(C#N)C=C2)cc1
InChIInChI=1S/C16H14FNO2/c1-2-12-3-5-13(6-4-12)15(19)20-14-7-9-16(17,11-18)10-8-14/h3-9H,2,10H2,1H3
InChIKeyPZONMMUSHVZWME-UHFFFAOYSA-N
XLogP3.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate?
The IUPAC name of (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate (CID 70236423) is (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate.
What is the SMILES notation for (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate?
The canonical SMILES for (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate is CCc1ccc(C(=O)OC2=CCC(F)(C#N)C=C2)cc1.
What is the InChIKey of (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate?
The InChIKey is PZONMMUSHVZWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-2-12-3-5-13(6-4-12)15(19)20-14-7-9-16(17,11-18)10-8-14/h3-9H,2,10H2,1H3.
What are the key properties of (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate?
(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate has a molecular weight of 271.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate is sourced from PubChem (CID 70236423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).