1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene

C31H35F5O2 — CID 139871903

About 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139871903) has the molecular formula C31H35F5O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
• PubChem CID: 139871903
• Molecular Formula: C31H35F5O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
• SMILES: COCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C31H35F5O2/c1-37-18-2-3-21-4-6-22(7-5-21)8-9-23-11-16-27-26(19-23)15-14-25(30(27)33)13-10-24-12-17-29(28(32)20-24)38-31(34,35)36/h11-12,14-17,19-22H,2-10,13,18H2,1H3
• InChIKey: ZDEBWCRQLRWNBB-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (CID 139871903) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.

What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is COCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The InChIKey is ZDEBWCRQLRWNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5O2/c1-37-18-2-3-21-4-6-22(7-5-21)8-9-23-11-16-27-26(19-23)15-14-25(30(27)33)13-10-24-12-17-29(28(32)20-24)38-31(34,35)36/h11-12,14-17,19-22H,2-10,13,18H2,1H3.

What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 534.61 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139871903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).