3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile

C22H20FNO — CID 70214135

IUPAC3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile
SMILESC=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1
InChIInChI=1S/C22H20FNO/c1-15-8-9-19(20-10-17(14-24)11-21(23)12-20)13-22(15)25-16(2)18-6-4-3-5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3
InChIKeyBNPJFCYADRIFAK-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.93
Rot. Bonds4

About 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile

3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile (PubChem CID 70214135) has the molecular formula C22H20FNO and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile
PubChem CID70214135
Molecular FormulaC22H20FNO
Molecular Weight333.41 g/mol
Exact Mass333.15
IUPAC Name3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile
SMILESC=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1
InChIInChI=1S/C22H20FNO/c1-15-8-9-19(20-10-17(14-24)11-21(23)12-20)13-22(15)25-16(2)18-6-4-3-5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3
InChIKeyBNPJFCYADRIFAK-UHFFFAOYSA-N
XLogP5.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
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CID 4244802
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-amino-4,6-diphenyl-4H-pyran-3,5-dicarbonitrile
CID 356685
4-Ethyl-2,5,5-triphenyl-4,5-dihydrofuran-3-carbonitrile
CID 12176593
2,4,5-Triphenyl-5-propyl-4,5-dihydrofuran-3-carbonitrile
CID 12176598
1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
CID 45263392
2-amino-4-(4-fluorophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 10567548
2-[5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
CID 22394512
(5Z)-2-(4-fluorophenyl)-2-methyl-5-pentylidene-3,4-diphenylfuran
CID 101378469
(5Z)-5-benzylidene-2-(4-fluorophenyl)-2-methyl-3,4-dipropylfuran
CID 101378471
(2S,4R)-2-hydroxy-4,6-diphenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170006

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile (CID 70214135) is 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile is C=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1.
What is the InChIKey of 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile?
The InChIKey is BNPJFCYADRIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO/c1-15-8-9-19(20-10-17(14-24)11-21(23)12-20)13-22(15)25-16(2)18-6-4-3-5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3.
What are the key properties of 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile?
3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile has a molecular weight of 333.41 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-methyl-3-(1-phenylethenoxy)cyclohex-3-en-1-yl]benzonitrile is sourced from PubChem (CID 70214135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).