5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

C30H32F8O3 — CID 123410431

IUPAC5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCC=CC1CCC(C2CCC(c3ccc(OCC(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C30H32F8O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-13-27(24(31)14-22)39-17-29(34,35)40-23-15-25(32)28(26(33)16-23)41-30(36,37)38/h2-3,12-16,18-21H,4-11,17H2,1H3
InChIKeyOGIZLAUUGAJJDD-UHFFFAOYSA-N
MW592.57 g/mol
LogP9.71
Rot. Bonds9

About 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 123410431) has the molecular formula C30H32F8O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID123410431
Molecular FormulaC30H32F8O3
Molecular Weight592.57 g/mol
Exact Mass592.22
IUPAC Name5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCC=CC1CCC(C2CCC(c3ccc(OCC(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C30H32F8O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-13-27(24(31)14-22)39-17-29(34,35)40-23-15-25(32)28(26(33)16-23)41-30(36,37)38/h2-3,12-16,18-21H,4-11,17H2,1H3
InChIKeyOGIZLAUUGAJJDD-UHFFFAOYSA-N
XLogP9.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 59955037
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869120
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
CID 139863075
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233
1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene
CID 123623373
1-fluoro-2-methoxy-6-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
CID 139862049
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 123410431) is 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is CC=CC1CCC(C2CCC(c3ccc(OCC(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is OGIZLAUUGAJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F8O3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-13-27(24(31)14-22)39-17-29(34,35)40-23-15-25(32)28(26(33)16-23)41-30(36,37)38/h2-3,12-16,18-21H,4-11,17H2,1H3.
What are the key properties of 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 592.57 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123410431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).