6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile

C16H15ClFNO2 — CID 66924193

IUPAC6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile
SMILESCOC(C)OC1(c2ccc(Cl)cc2)C=CC=C(F)C1C#N
InChIInChI=1S/C16H15ClFNO2/c1-11(20-2)21-16(12-5-7-13(17)8-6-12)9-3-4-15(18)14(16)10-19/h3-9,11,14H,1-2H3
InChIKeyMUSRYXXTZRCVFR-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.11
Rot. Bonds4

About 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile

6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 66924193) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID66924193
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile
SMILESCOC(C)OC1(c2ccc(Cl)cc2)C=CC=C(F)C1C#N
InChIInChI=1S/C16H15ClFNO2/c1-11(20-2)21-16(12-5-7-13(17)8-6-12)9-3-4-15(18)14(16)10-19/h3-9,11,14H,1-2H3
InChIKeyMUSRYXXTZRCVFR-UHFFFAOYSA-N
XLogP4.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile (CID 66924193) is 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile is COC(C)OC1(c2ccc(Cl)cc2)C=CC=C(F)C1C#N.
What is the InChIKey of 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is MUSRYXXTZRCVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-11(20-2)21-16(12-5-7-13(17)8-6-12)9-3-4-15(18)14(16)10-19/h3-9,11,14H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile?
6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 307.75 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 66924193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).