1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene

C24H34F6O — CID 90179699

IUPAC1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2=CC(C)=C([C@@H]3CCC(C(F)(F)OC(F)(F)F)C(F)C3)CC2)CC1
InChIInChI=1S/C24H34F6O/c1-3-4-16-5-7-17(8-6-16)18-9-11-20(15(2)13-18)19-10-12-21(22(25)14-19)23(26,27)31-24(28,29)30/h13,16-17,19,21-22H,3-12,14H2,1-2H3/t16?,17?,19-,21?,22?/m1/s1
InChIKeyGUAFUFOVMXPPRM-TUNUGEPZSA-N
MW452.52 g/mol
LogP8.51
Rot. Bonds6

About 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene

1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 90179699) has the molecular formula C24H34F6O and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene
PubChem CID90179699
Molecular FormulaC24H34F6O
Molecular Weight452.52 g/mol
Exact Mass452.25
IUPAC Name1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2=CC(C)=C([C@@H]3CCC(C(F)(F)OC(F)(F)F)C(F)C3)CC2)CC1
InChIInChI=1S/C24H34F6O/c1-3-4-16-5-7-17(8-6-16)18-9-11-20(15(2)13-18)19-10-12-21(22(25)14-19)23(26,27)31-24(28,29)30/h13,16-17,19,21-22H,3-12,14H2,1-2H3/t16?,17?,19-,21?,22?/m1/s1
InChIKeyGUAFUFOVMXPPRM-TUNUGEPZSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene (CID 90179699) is 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene is CCCC1CCC(C2=CC(C)=C([C@@H]3CCC(C(F)(F)OC(F)(F)F)C(F)C3)CC2)CC1.
What is the InChIKey of 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is GUAFUFOVMXPPRM-TUNUGEPZSA-N. The full InChI is InChI=1S/C24H34F6O/c1-3-4-16-5-7-17(8-6-16)18-9-11-20(15(2)13-18)19-10-12-21(22(25)14-19)23(26,27)31-24(28,29)30/h13,16-17,19,21-22H,3-12,14H2,1-2H3/t16?,17?,19-,21?,22?/m1/s1.
What are the key properties of 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene?
1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 452.52 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3-fluorocyclohexyl]-2-methyl-4-(4-propylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90179699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).