1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene

C23H30F4O — CID 175685885

IUPAC1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C/C1CCC(C2CCC(c3ccc(OCC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H30F4O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(23(27)22(19)26)28-14-21(24)25/h2-3,12-13,15-18,21H,4-11,14H2,1H3/b3-2+
InChIKeySJJMRDZIYLDTCS-NSCUHMNNSA-N
MW398.48 g/mol
LogP7.26
Rot. Bonds6

About 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene

1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 175685885) has the molecular formula C23H30F4O and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID175685885
Molecular FormulaC23H30F4O
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Name1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C/C1CCC(C2CCC(c3ccc(OCC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H30F4O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(23(27)22(19)26)28-14-21(24)25/h2-3,12-13,15-18,21H,4-11,14H2,1H3/b3-2+
InChIKeySJJMRDZIYLDTCS-NSCUHMNNSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.26
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

2,3-difluoro-1-methanidyloxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;bis(vanadium)
CID 59523710
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
CID 20621795
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 122542505

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 175685885) is 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene is C/C=C/C1CCC(C2CCC(c3ccc(OCC(F)F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is SJJMRDZIYLDTCS-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H30F4O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(23(27)22(19)26)28-14-21(24)25/h2-3,12-13,15-18,21H,4-11,14H2,1H3/b3-2+.
What are the key properties of 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene?
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 398.48 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 175685885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).