1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene

C25H17ClF8O2 — CID 123660207

About 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene

1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene (PubChem CID 123660207) has the molecular formula C25H17ClF8O2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene
• PubChem CID: 123660207
• Molecular Formula: C25H17ClF8O2
• Molecular Weight: 536.85 g/mol
• Exact Mass: 536.08
• IUPAC Name: 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene
• SMILES: CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(OC=CC(F)F)c(F)c3)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C25H17ClF8O2/c1-2-3-13-4-5-16(18(27)8-13)14-9-17(26)23(19(28)10-14)25(33,34)36-15-11-20(29)24(21(30)12-15)35-7-6-22(31)32/h4-12,22H,2-3H2,1H3
• InChIKey: SWEVMQOTUIRVES-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.85
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene?

The IUPAC name of 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene (CID 123660207) is 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene.

What is the SMILES notation for 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene?

The canonical SMILES for 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(OC=CC(F)F)c(F)c3)c(Cl)c2)c(F)c1.

What is the InChIKey of 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene?

The InChIKey is SWEVMQOTUIRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF8O2/c1-2-3-13-4-5-16(18(27)8-13)14-9-17(26)23(19(28)10-14)25(33,34)36-15-11-20(29)24(21(30)12-15)35-7-6-22(31)32/h4-12,22H,2-3H2,1H3.

What are the key properties of 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene?

1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene has a molecular weight of 536.85 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene is sourced from PubChem (CID 123660207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).