1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

C27H31F5O — CID 77385915

IUPAC1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CC1CCC(c2ccc(C(F)C(F)COc3ccc(CCC)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C27H31F5O/c1-3-5-17-7-9-18(10-8-17)21-13-14-22(27(32)26(21)31)25(30)24(29)16-33-20-12-11-19(6-4-2)23(28)15-20/h3,5,11-15,17-18,24-25H,4,6-10,16H2,1-2H3
InChIKeyARTNDTIGVFSBEX-UHFFFAOYSA-N
MW466.53 g/mol
LogP8.33
Rot. Bonds9

About 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (PubChem CID 77385915) has the molecular formula C27H31F5O and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
PubChem CID77385915
Molecular FormulaC27H31F5O
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CC1CCC(c2ccc(C(F)C(F)COc3ccc(CCC)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C27H31F5O/c1-3-5-17-7-9-18(10-8-17)21-13-14-22(27(32)26(21)31)25(30)24(29)16-33-20-12-11-19(6-4-2)23(28)15-20/h3,5,11-15,17-18,24-25H,4,6-10,16H2,1-2H3
InChIKeyARTNDTIGVFSBEX-UHFFFAOYSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-ethoxy-2,3-difluoro-4-[4-[(3-fluoro-4-propylphenoxy)methyl]cyclohexyl]benzene
CID 58141457
[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 77471046
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
CID 76658226
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 175685885
1-[4-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]-2,3-difluorophenyl]ethanol
CID 70796406
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
CID 118891328

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The IUPAC name of 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (CID 77385915) is 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.
What is the SMILES notation for 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The canonical SMILES for 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is CC=CC1CCC(c2ccc(C(F)C(F)COc3ccc(CCC)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The InChIKey is ARTNDTIGVFSBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O/c1-3-5-17-7-9-18(10-8-17)21-13-14-22(27(32)26(21)31)25(30)24(29)16-33-20-12-11-19(6-4-2)23(28)15-20/h3,5,11-15,17-18,24-25H,4,6-10,16H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene has a molecular weight of 466.53 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3-fluoro-4-propylphenoxy)propyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is sourced from PubChem (CID 77385915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).