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

C30H31F5O — CID 139874600

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

6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139874600) has the molecular formula C30H31F5O and a molecular weight of 502.57 g/mol. Its IUPAC name is 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139874600
• Molecular Formula: C30H31F5O
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.23
• IUPAC Name: 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCCC1CCC(c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C30H31F5O/c1-2-3-4-20-5-9-22(10-6-20)24-14-15-26-25(18-24)13-12-23(29(26)32)11-7-21-8-16-28(27(31)17-21)36-19-30(33,34)35/h2,8,12-18,20,22H,1,3-7,9-11,19H2
• InChIKey: IQRNITNSONZLBK-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139874600) is 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is C=CCCC1CCC(c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is IQRNITNSONZLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5O/c1-2-3-4-20-5-9-22(10-6-20)24-14-15-26-25(18-24)13-12-23(29(26)32)11-7-21-8-16-28(27(31)17-21)36-19-30(33,34)35/h2,8,12-18,20,22H,1,3-7,9-11,19H2.

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

6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 502.57 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).