2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile

C14H12FNO — CID 174644300

IUPAC2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)CC(c2ccccc2)=CC=C1F
InChIInChI=1S/C14H12FNO/c1-17-14(10-16)9-12(7-8-13(14)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyDAXOFFHLLBLMCW-UHFFFAOYSA-N
MW229.25 g/mol
LogP3.24
Rot. Bonds2

About 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile

2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 174644300) has the molecular formula C14H12FNO and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID174644300
Molecular FormulaC14H12FNO
Molecular Weight229.25 g/mol
Exact Mass229.09
IUPAC Name2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)CC(c2ccccc2)=CC=C1F
InChIInChI=1S/C14H12FNO/c1-17-14(10-16)9-12(7-8-13(14)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyDAXOFFHLLBLMCW-UHFFFAOYSA-N
XLogP3.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 174644300) is 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)CC(c2ccccc2)=CC=C1F.
What is the InChIKey of 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DAXOFFHLLBLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO/c1-17-14(10-16)9-12(7-8-13(14)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile?
2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 229.25 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 174644300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).