3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid

C20H23F5O3 — CID 123136504

About 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid

3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 123136504) has the molecular formula C20H23F5O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 123136504
• Molecular Formula: C20H23F5O3
• Molecular Weight: 406.39 g/mol
• Exact Mass: 406.16
• IUPAC Name: 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(OC(F)(F)C2CCC(CCCC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C20H23F5O3/c21-19(22,23)13-1-2-14-3-8-16(9-4-14)20(24,25)28-17-10-5-15(6-11-17)7-12-18(26)27/h5-7,10-12,14,16H,1-4,8-9,13H2,(H,26,27)
• InChIKey: MFOCGXZMBPMXMF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.39
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid (CID 123136504) is 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OC(F)(F)C2CCC(CCCC(F)(F)F)CC2)cc1.

What is the InChIKey of 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?

The InChIKey is MFOCGXZMBPMXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5O3/c21-19(22,23)13-1-2-14-3-8-16(9-4-14)20(24,25)28-17-10-5-15(6-11-17)7-12-18(26)27/h5-7,10-12,14,16H,1-4,8-9,13H2,(H,26,27).

What are the key properties of 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?

3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 406.39 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123136504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).