2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene

C27H29F7O — CID 20705643

IUPAC2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
SMILESCC1CCC(c2ccc(OC(F)(F)c3c(F)cc(C4CCC(C)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H29F7O/c1-14-3-7-16(8-4-14)18-11-12-21(25(31)23(18)29)35-27(33,34)22-20(28)13-19(24(30)26(22)32)17-9-5-15(2)6-10-17/h11-17H,3-10H2,1-2H3
InChIKeySXVVKECDBPYGPX-UHFFFAOYSA-N
MW502.51 g/mol
LogP9.10
Rot. Bonds5

About 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene

2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene (PubChem CID 20705643) has the molecular formula C27H29F7O and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
PubChem CID20705643
Molecular FormulaC27H29F7O
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
SMILESCC1CCC(c2ccc(OC(F)(F)c3c(F)cc(C4CCC(C)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H29F7O/c1-14-3-7-16(8-4-14)18-11-12-21(25(31)23(18)29)35-27(33,34)22-20(28)13-19(24(30)26(22)32)17-9-5-15(2)6-10-17/h11-17H,3-10H2,1-2H3
InChIKeySXVVKECDBPYGPX-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene;molecular hydrogen
CID 160793122
1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenoxy]methyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene;1-[2,2-difluoro-2-[2-fluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene;1-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene;1-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-2,3,5,6-tetrafluoro-4-(4-methylcyclohexyl)benzene;1-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-2,3,5-trifluoro-4-(4-methylcyclohexyl)benzene;2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene;1-[[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-difluoromethoxy]-2,3,5,6-tetrafluoro-4-(4-methylcyclohexyl)benzene;2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-difluoromethoxy]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene;1-[difluoro-[2,3,6-trifluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2,3,5,6-tetrafluoro-4-(4-methylcyclohexyl)benzene
CID 160912077
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161498
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene?
The IUPAC name of 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene (CID 20705643) is 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene.
What is the SMILES notation for 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene?
The canonical SMILES for 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene is CC1CCC(c2ccc(OC(F)(F)c3c(F)cc(C4CCC(C)CC4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene?
The InChIKey is SXVVKECDBPYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O/c1-14-3-7-16(8-4-14)18-11-12-21(25(31)23(18)29)35-27(33,34)22-20(28)13-19(24(30)26(22)32)17-9-5-15(2)6-10-17/h11-17H,3-10H2,1-2H3.
What are the key properties of 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene?
2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene has a molecular weight of 502.51 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 20705643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).