[2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane

C27H26F7O2P — CID 144529300

About [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane

[2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane (PubChem CID 144529300) has the molecular formula C27H26F7O2P and a molecular weight of 546.46 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane
• PubChem CID: 144529300
• Molecular Formula: C27H26F7O2P
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.16
• IUPAC Name: [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane
• SMILES: CC.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(P)c2)OC1
• InChI: InChI=1S/C25H20F7O2P.C2H6/c1-11-2-3-20(33-10-11)12-4-15(26)22(21(35)7-12)13-5-16(27)23(17(28)6-13)25(32)34-14-8-18(29)24(31)19(30)9-14;1-2/h4-9,11,20,25H,2-3,10,35H2,1H3;1-2H3
• InChIKey: LKPLVAYYCCFPQQ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane?

The IUPAC name of [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane (CID 144529300) is [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane.

What is the SMILES notation for [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane?

The canonical SMILES for [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane is CC.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(P)c2)OC1.

What is the InChIKey of [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane?

The InChIKey is LKPLVAYYCCFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7O2P.C2H6/c1-11-2-3-20(33-10-11)12-4-15(26)22(21(35)7-12)13-5-16(27)23(17(28)6-13)25(32)34-14-8-18(29)24(31)19(30)9-14;1-2/h4-9,11,20,25H,2-3,10,35H2,1H3;1-2H3.

What are the key properties of [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane?

[2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane has a molecular weight of 546.46 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane is sourced from PubChem (CID 144529300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).