1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene

C27H22F8O2 — CID 135223725

IUPAC1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
SMILESCC1CCC(C(F)(F)Oc2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C27H22F8O2/c1-15-2-6-17(7-3-15)27(34,35)37-23-13-11-20(24(30)25(23)31)16-4-8-18(9-5-16)26(32,33)36-19-10-12-21(28)22(29)14-19/h4-5,8-15,17H,2-3,6-7H2,1H3
InChIKeyAMHKVRZFSBQRIG-UHFFFAOYSA-N
MW530.46 g/mol
LogP8.84
Rot. Bonds7

About 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene

1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene (PubChem CID 135223725) has the molecular formula C27H22F8O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
PubChem CID135223725
Molecular FormulaC27H22F8O2
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC Name1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
SMILESCC1CCC(C(F)(F)Oc2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C27H22F8O2/c1-15-2-6-17(7-3-15)27(34,35)37-23-13-11-20(24(30)25(23)31)16-4-8-18(9-5-16)26(32,33)36-19-10-12-21(28)22(29)14-19/h4-5,8-15,17H,2-3,6-7H2,1H3
InChIKeyAMHKVRZFSBQRIG-UHFFFAOYSA-N
XLogP8.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene with MolForge

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Related Compounds

4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 121354195
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118601479
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene
CID 118900566
3-[4-(3,4-difluorophenyl)phenyl]-7-[difluoro-(4-propylcyclohexyl)methoxy]-1,2,8-trifluoronaphthalene
CID 118894707
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-(4-fluorophenyl)benzene
CID 135223742
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene (CID 135223725) is 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene is CC1CCC(C(F)(F)Oc2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene?
The InChIKey is AMHKVRZFSBQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F8O2/c1-15-2-6-17(7-3-15)27(34,35)37-23-13-11-20(24(30)25(23)31)16-4-8-18(9-5-16)26(32,33)36-19-10-12-21(28)22(29)14-19/h4-5,8-15,17H,2-3,6-7H2,1H3.
What are the key properties of 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene?
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene has a molecular weight of 530.46 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 135223725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).