1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde

C30H21F7O4 — CID 145389430

About 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde

1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde (PubChem CID 145389430) has the molecular formula C30H21F7O4 and a molecular weight of 578.48 g/mol. Its IUPAC name is 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde.

Molecular Properties

• Compound Name: 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde
• PubChem CID: 145389430
• Molecular Formula: C30H21F7O4
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.13
• IUPAC Name: 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde
• SMILES: CC1COC(c2ccc3c(F)c(C=O)c(F)cc3c2)OC1.COc1ccc2c(F)c(C#CC(F)(F)F)c(F)cc2c1
• InChI: InChI=1S/C16H14F2O3.C14H7F5O/c1-9-7-20-16(21-8-9)10-2-3-12-11(4-10)5-14(17)13(6-19)15(12)18;1-20-9-2-3-10-8(6-9)7-12(15)11(13(10)16)4-5-14(17,18)19/h2-6,9,16H,7-8H2,1H3;2-3,6-7H,1H3
• InChIKey: OUQFPVGPKHZXPY-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde?

The IUPAC name of 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde (CID 145389430) is 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde.

What is the SMILES notation for 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde?

The canonical SMILES for 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde is CC1COC(c2ccc3c(F)c(C=O)c(F)cc3c2)OC1.COc1ccc2c(F)c(C#CC(F)(F)F)c(F)cc2c1.

What is the InChIKey of 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde?

The InChIKey is OUQFPVGPKHZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3.C14H7F5O/c1-9-7-20-16(21-8-9)10-2-3-12-11(4-10)5-14(17)13(6-19)15(12)18;1-20-9-2-3-10-8(6-9)7-12(15)11(13(10)16)4-5-14(17,18)19/h2-6,9,16H,7-8H2,1H3;2-3,6-7H,1H3.

What are the key properties of 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde?

1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde has a molecular weight of 578.48 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 145389430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).