6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

C22H32F4O — CID 154493010

IUPAC6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C22H32F4O/c1-2-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-5-3-14-21(23,15-20)27-22(24,25)26/h3,5,15-19H,2,4,6-14H2,1H3
InChIKeyMTBJLBZGLAOUMO-UHFFFAOYSA-N
MW388.49 g/mol
LogP7.49
Rot. Bonds5

About 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 154493010) has the molecular formula C22H32F4O and a molecular weight of 388.49 g/mol. Its IUPAC name is 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID154493010
Molecular FormulaC22H32F4O
Molecular Weight388.49 g/mol
Exact Mass388.24
IUPAC Name6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1
InChIInChI=1S/C22H32F4O/c1-2-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-5-3-14-21(23,15-20)27-22(24,25)26/h3,5,15-19H,2,4,6-14H2,1H3
InChIKeyMTBJLBZGLAOUMO-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (CID 154493010) is 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is CCCC1CCC(C2CCC(C3=CC(F)(OC(F)(F)F)CC=C3)CC2)CC1.
What is the InChIKey of 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is MTBJLBZGLAOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O/c1-2-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-5-3-14-21(23,15-20)27-22(24,25)26/h3,5,15-19H,2,4,6-14H2,1H3.
What are the key properties of 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 388.49 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 154493010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).