2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene

C27H31F7 — CID 139748561

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2cc(F)c(Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F7/c1-2-3-4-5-6-7-17-8-10-19(11-9-17)20-15-22(28)21(23(29)16-20)12-18-13-24(30)26(25(31)14-18)27(32,33)34/h13-17,19H,2-12H2,1H3
InChIKeyNUDLWTVUQLPABZ-UHFFFAOYSA-N
MW488.53 g/mol
LogP9.49
Rot. Bonds9

About 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene

2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene (PubChem CID 139748561) has the molecular formula C27H31F7 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
PubChem CID139748561
Molecular FormulaC27H31F7
Molecular Weight488.53 g/mol
Exact Mass488.23
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2cc(F)c(Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F7/c1-2-3-4-5-6-7-17-8-10-19(11-9-17)20-15-22(28)21(23(29)16-20)12-18-13-24(30)26(25(31)14-18)27(32,33)34/h13-17,19H,2-12H2,1H3
InChIKeyNUDLWTVUQLPABZ-UHFFFAOYSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67748327
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 88556547
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene (CID 139748561) is 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene is CCCCCCCC1CCC(c2cc(F)c(Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene?
The InChIKey is NUDLWTVUQLPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F7/c1-2-3-4-5-6-7-17-8-10-19(11-9-17)20-15-22(28)21(23(29)16-20)12-18-13-24(30)26(25(31)14-18)27(32,33)34/h13-17,19H,2-12H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene?
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene has a molecular weight of 488.53 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene is sourced from PubChem (CID 139748561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).