5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene

C20H18F6 — CID 21134601

IUPAC5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
SMILESCC1CCC(c2ccc(C(F)(F)c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H18F6/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)14-9-17(22)19(24)18(23)10-14/h6-12H,2-5H2,1H3
InChIKeyLFGFGUNGRBHINJ-UHFFFAOYSA-N
MW372.35 g/mol
LogP6.68
Rot. Bonds3

About 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene

5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene (PubChem CID 21134601) has the molecular formula C20H18F6 and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
PubChem CID21134601
Molecular FormulaC20H18F6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
SMILESCC1CCC(c2ccc(C(F)(F)c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H18F6/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)14-9-17(22)19(24)18(23)10-14/h6-12H,2-5H2,1H3
InChIKeyLFGFGUNGRBHINJ-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
2-(4-methylcyclohexyl)-6-(trifluoromethyl)naphthalene
CID 20500358
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
CID 162576999

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene (CID 21134601) is 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene is CC1CCC(c2ccc(C(F)(F)c3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene?
The InChIKey is LFGFGUNGRBHINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)14-9-17(22)19(24)18(23)10-14/h6-12H,2-5H2,1H3.
What are the key properties of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene?
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene has a molecular weight of 372.35 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 21134601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).