1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene

C25H30F8O2 — CID 20750892

IUPAC1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CC=C(C(F)(F)Oc3ccc(OC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30F8O2/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)25(32,33)35-20-14-13-19(34-2)21(23(26,27)28)22(20)24(29,30)31/h11,13-17H,3-10,12H2,1-2H3
InChIKeyVAWUBFDGGWOTTD-UHFFFAOYSA-N
MW514.50 g/mol
LogP9.04
Rot. Bonds7

About 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene

1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750892) has the molecular formula C25H30F8O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
PubChem CID20750892
Molecular FormulaC25H30F8O2
Molecular Weight514.50 g/mol
Exact Mass514.21
IUPAC Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CC=C(C(F)(F)Oc3ccc(OC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30F8O2/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)25(32,33)35-20-14-13-19(34-2)21(23(26,27)28)22(20)24(29,30)31/h11,13-17H,3-10,12H2,1-2H3
InChIKeyVAWUBFDGGWOTTD-UHFFFAOYSA-N
XLogP9.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750897
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 126551449
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
CID 20750894
2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 118601412
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
2-fluoro-1,3-dimethoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 21263652

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene (CID 20750892) is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene is CCCC1CCC(C2CC=C(C(F)(F)Oc3ccc(OC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene?
The InChIKey is VAWUBFDGGWOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F8O2/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)25(32,33)35-20-14-13-19(34-2)21(23(26,27)28)22(20)24(29,30)31/h11,13-17H,3-10,12H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene?
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene has a molecular weight of 514.50 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).