2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene

C21H31FO — CID 54382352

IUPAC2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene
SMILESCC=CC1CCC(CCc2ccc(COCCC)c(F)c2)CC1
InChIInChI=1S/C21H31FO/c1-3-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(22)15-19)16-23-14-4-2/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3
InChIKeyVAUPGCJPTVUXEI-UHFFFAOYSA-N
MW318.48 g/mol
LogP6.07
Rot. Bonds8

About 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene

2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene (PubChem CID 54382352) has the molecular formula C21H31FO and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene
PubChem CID54382352
Molecular FormulaC21H31FO
Molecular Weight318.48 g/mol
Exact Mass318.24
IUPAC Name2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene
SMILESCC=CC1CCC(CCc2ccc(COCCC)c(F)c2)CC1
InChIInChI=1S/C21H31FO/c1-3-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(22)15-19)16-23-14-4-2/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3
InChIKeyVAUPGCJPTVUXEI-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluoro-1-(methoxymethyl)benzene
CID 18656509
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
CID 54194116
1-[2-(4-ethylcyclohexyl)ethyl]-2-fluoro-4-[2-(4-propylphenyl)ethyl]benzene
CID 172817862
2-[4-[2-[3-fluoro-4-[2-[2-[2-fluoro-4-[2-[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]phenyl]ethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 139711218
1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]-2-[(E)-prop-1-enyl]benzene
CID 89134725
1-(2-fluoroethyl)-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 54416262
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene
CID 118886096
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
1-(but-3-enoxymethyl)-4-[4-[4-[4-(4-prop-1-enylcyclohexyl)butyl]cyclohexyl]butyl]benzene
CID 54355943

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene?
The IUPAC name of 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene (CID 54382352) is 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene?
The canonical SMILES for 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene is CC=CC1CCC(CCc2ccc(COCCC)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene?
The InChIKey is VAUPGCJPTVUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO/c1-3-5-17-6-8-18(9-7-17)10-11-19-12-13-20(21(22)15-19)16-23-14-4-2/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene?
2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene has a molecular weight of 318.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene is sourced from PubChem (CID 54382352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).