1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane

C42H53F11O3 — CID 90941456

IUPAC1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane
SMILESFCC1CCC(C2CCC(c3cc(F)cc(F)c3)CC2)CC1.FCOCF.O=C(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C21H24F6O2.C19H25F3.C2H4F2O/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27;20-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-9-18(21)11-19(22)10-17;3-1-5-2-4/h9-10,12-15H,1-8,11H2;9-11,13-16H,1-8,12H2;1-2H2
InChIKeyBSTMYEZRFKNJFT-UHFFFAOYSA-N
MW814.86 g/mol
LogP13.35
Rot. Bonds9

About 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane

1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane (PubChem CID 90941456) has the molecular formula C42H53F11O3 and a molecular weight of 814.86 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane
PubChem CID90941456
Molecular FormulaC42H53F11O3
Molecular Weight814.86 g/mol
Exact Mass814.38
IUPAC Name1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane
SMILESFCC1CCC(C2CCC(c3cc(F)cc(F)c3)CC2)CC1.FCOCF.O=C(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C21H24F6O2.C19H25F3.C2H4F2O/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27;20-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-9-18(21)11-19(22)10-17;3-1-5-2-4/h9-10,12-15H,1-8,11H2;9-11,13-16H,1-8,12H2;1-2H2
InChIKeyBSTMYEZRFKNJFT-UHFFFAOYSA-N
XLogP13.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.86
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane?
The IUPAC name of 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane (CID 90941456) is 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane?
The canonical SMILES for 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane is FCC1CCC(C2CCC(c3cc(F)cc(F)c3)CC2)CC1.FCOCF.O=C(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F.
What is the InChIKey of 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane?
The InChIKey is BSTMYEZRFKNJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O2.C19H25F3.C2H4F2O/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27;20-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-9-18(21)11-19(22)10-17;3-1-5-2-4/h9-10,12-15H,1-8,11H2;9-11,13-16H,1-8,12H2;1-2H2.
What are the key properties of 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane?
1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane has a molecular weight of 814.86 g/mol, XLogP of 13.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane is sourced from PubChem (CID 90941456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).