1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C27H21F5S — CID 138468701

About 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468701) has the molecular formula C27H21F5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468701
• Molecular Formula: C27H21F5S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.13
• IUPAC Name: 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: CC1CC=C(c2ccc(SCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)CC1
• InChI: InChI=1S/C27H21F5S/c1-17-2-5-19(6-3-17)20-7-9-22(10-8-20)33-16-18-4-11-23-21(14-18)15-25(28)24(26(23)29)12-13-27(30,31)32/h4-5,7-11,14-15,17H,2-3,6,16H2,1H3
• InChIKey: WRLOFTAEJWMCRR-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468701) is 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CC=C(c2ccc(SCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)CC1.

What is the InChIKey of 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is WRLOFTAEJWMCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5S/c1-17-2-5-19(6-3-17)20-7-9-22(10-8-20)33-16-18-4-11-23-21(14-18)15-25(28)24(26(23)29)12-13-27(30,31)32/h4-5,7-11,14-15,17H,2-3,6,16H2,1H3.

What are the key properties of 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 472.52 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).