1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene

C18H22F2O — CID 21353159

IUPAC1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene
SMILESC=CC1CCC(/C=C/C(F)(F)Oc2ccc(C)cc2)CC1
InChIInChI=1S/C18H22F2O/c1-3-15-6-8-16(9-7-15)12-13-18(19,20)21-17-10-4-14(2)5-11-17/h3-5,10-13,15-16H,1,6-9H2,2H3/b13-12+
InChIKeyNFWVJNLFMQRILC-OUKQBFOZSA-N
MW292.37 g/mol
LogP5.52
Rot. Bonds5

About 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene

1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene (PubChem CID 21353159) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene
PubChem CID21353159
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene
SMILESC=CC1CCC(/C=C/C(F)(F)Oc2ccc(C)cc2)CC1
InChIInChI=1S/C18H22F2O/c1-3-15-6-8-16(9-7-15)12-13-18(19,20)21-17-10-4-14(2)5-11-17/h3-5,10-13,15-16H,1,6-9H2,2H3/b13-12+
InChIKeyNFWVJNLFMQRILC-OUKQBFOZSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.37
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene?
The IUPAC name of 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene (CID 21353159) is 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene.
What is the SMILES notation for 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene?
The canonical SMILES for 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene is C=CC1CCC(/C=C/C(F)(F)Oc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene?
The InChIKey is NFWVJNLFMQRILC-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H22F2O/c1-3-15-6-8-16(9-7-15)12-13-18(19,20)21-17-10-4-14(2)5-11-17/h3-5,10-13,15-16H,1,6-9H2,2H3/b13-12+.
What are the key properties of 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene?
1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene has a molecular weight of 292.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene is sourced from PubChem (CID 21353159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).