1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene

C31H35F5O2 — CID 139873435

About 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139873435) 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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
• PubChem CID: 139873435
• Molecular Formula: C31H35F5O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
• SMILES: COCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C31H35F5O2/c1-37-17-16-22-4-2-21(3-5-22)6-7-23-9-14-27-26(18-23)13-12-25(30(27)33)11-8-24-10-15-29(28(32)19-24)38-20-31(34,35)36/h9-10,12-15,18-19,21-22H,2-8,11,16-17,20H2,1H3
• InChIKey: IQTJXLDJZTXWLO-UHFFFAOYSA-N
• XLogP: 8.62
• 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	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene (CID 139873435) is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene is COCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is IQTJXLDJZTXWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5O2/c1-37-17-16-22-4-2-21(3-5-22)6-7-23-9-14-27-26(18-23)13-12-25(30(27)33)11-8-24-10-15-29(28(32)19-24)38-20-31(34,35)36/h9-10,12-15,18-19,21-22H,2-8,11,16-17,20H2,1H3.

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 534.61 g/mol, XLogP of 8.62, 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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139873435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).