[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate

C27H32F8O2 — CID 101167001

About [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate

[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 101167001) has the molecular formula C27H32F8O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate
• PubChem CID: 101167001
• Molecular Formula: C27H32F8O2
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.23
• IUPAC Name: [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate
• SMILES: CCCC1CCC(C2CCC(c3ccc(OC(=O)C4CC4(C(F)(F)F)C(F)(F)F)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C27H32F8O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23(29)22(19)28)37-24(36)20-14-25(20,26(30,31)32)27(33,34)35/h12-13,15-18,20H,2-11,14H2,1H3
• InChIKey: ZRRYAJXVUXENEP-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate?

The IUPAC name of [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate (CID 101167001) is [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate.

What is the SMILES notation for [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate?

The canonical SMILES for [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate is CCCC1CCC(C2CCC(c3ccc(OC(=O)C4CC4(C(F)(F)F)C(F)(F)F)c(F)c3F)CC2)CC1.

What is the InChIKey of [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate?

The InChIKey is ZRRYAJXVUXENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F8O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23(29)22(19)28)37-24(36)20-14-25(20,26(30,31)32)27(33,34)35/h12-13,15-18,20H,2-11,14H2,1H3.

What are the key properties of [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate?

[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 540.54 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101167001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).