1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene

C22H33F3 — CID 162547074

IUPAC1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(CCC3=CC=C(C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C22H33F3/c1-16-2-10-19(11-3-16)20-12-6-17(7-13-20)4-5-18-8-14-21(15-9-18)22(23,24)25/h8,14,16-17,19-20H,2-7,9-13,15H2,1H3
InChIKeyGFXWQSTULZWFIT-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.61
Rot. Bonds4

About 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene

1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162547074) has the molecular formula C22H33F3 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162547074
Molecular FormulaC22H33F3
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(CCC3=CC=C(C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C22H33F3/c1-16-2-10-19(11-3-16)20-12-6-17(7-13-20)4-5-18-8-14-21(15-9-18)22(23,24)25/h8,14,16-17,19-20H,2-7,9-13,15H2,1H3
InChIKeyGFXWQSTULZWFIT-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 162547074) is 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene is CC1CCC(C2CCC(CCC3=CC=C(C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is GFXWQSTULZWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3/c1-16-2-10-19(11-3-16)20-12-6-17(7-13-20)4-5-18-8-14-21(15-9-18)22(23,24)25/h8,14,16-17,19-20H,2-7,9-13,15H2,1H3.
What are the key properties of 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 354.50 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162547074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).