4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine

C28H51F2NO6P2 — CID 171345791

IUPAC4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine
SMILESCCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIInChI=1S/C28H51F2NO6P2/c1-13-28(17-29,18-30)25-15-23(14-24(31-25)27(10,11)12)16-26(38(32,34-19(2)3)35-20(4)5)39(33,36-21(6)7)37-22(8)9/h14-15,19-22,26H,13,16-18H2,1-12H3
InChIKeyRQEDPNZNWMNFLM-UHFFFAOYSA-N
MW597.66 g/mol
LogP8.92
Rot. Bonds16

About 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine (PubChem CID 171345791) has the molecular formula C28H51F2NO6P2 and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine.

Molecular Properties

Compound Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine
PubChem CID171345791
Molecular FormulaC28H51F2NO6P2
Molecular Weight597.66 g/mol
Exact Mass597.32
IUPAC Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine
SMILESCCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIInChI=1S/C28H51F2NO6P2/c1-13-28(17-29,18-30)25-15-23(14-24(31-25)27(10,11)12)16-26(38(32,34-19(2)3)35-20(4)5)39(33,36-21(6)7)37-22(8)9/h14-15,19-22,26H,13,16-18H2,1-12H3
InChIKeyRQEDPNZNWMNFLM-UHFFFAOYSA-N
XLogP8.92
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine?
The IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine (CID 171345791) is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine.
What is the SMILES notation for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine?
The canonical SMILES for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine is CCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1.
What is the InChIKey of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine?
The InChIKey is RQEDPNZNWMNFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51F2NO6P2/c1-13-28(17-29,18-30)25-15-23(14-24(31-25)27(10,11)12)16-26(38(32,34-19(2)3)35-20(4)5)39(33,36-21(6)7)37-22(8)9/h14-15,19-22,26H,13,16-18H2,1-12H3.
What are the key properties of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine?
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine has a molecular weight of 597.66 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine is sourced from PubChem (CID 171345791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).