(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile

C13H14FNO — CID 163749337

IUPAC(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CC/C(=C2\C=CC(C#N)=C(F)C2)OC1
InChIInChI=1S/C13H14FNO/c1-9-2-5-13(16-8-9)10-3-4-11(7-15)12(14)6-10/h3-4,9H,2,5-6,8H2,1H3/b13-10-
InChIKeyLOQOBXDQEYJBPO-RAXLEYEMSA-N
MW219.26 g/mol
LogP3.39
Rot. Bonds

About (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile

(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163749337) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID163749337
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CC/C(=C2\C=CC(C#N)=C(F)C2)OC1
InChIInChI=1S/C13H14FNO/c1-9-2-5-13(16-8-9)10-3-4-11(7-15)12(14)6-10/h3-4,9H,2,5-6,8H2,1H3/b13-10-
InChIKeyLOQOBXDQEYJBPO-RAXLEYEMSA-N
XLogP3.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile (CID 163749337) is (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile is CC1CC/C(=C2\C=CC(C#N)=C(F)C2)OC1.
What is the InChIKey of (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LOQOBXDQEYJBPO-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H14FNO/c1-9-2-5-13(16-8-9)10-3-4-11(7-15)12(14)6-10/h3-4,9H,2,5-6,8H2,1H3/b13-10-.
What are the key properties of (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile?
(4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 219.26 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-fluoro-4-(5-methyloxan-2-ylidene)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).