(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C9H12ClF6O3P — CID 97291462

IUPAC(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC(C)(C)[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[P@](=O)(Cl)O1
InChIInChI=1S/C9H12ClF6O3P/c1-6(2,3)5-4-7(8(11,12)13,9(14,15)16)19-20(10,17)18-5/h5H,4H2,1-3H3/t5-,20+/m1/s1
InChIKeyOFNLVYSEXFAWSB-IXMBBWDASA-N
MW348.61 g/mol
LogP5.05
Rot. Bonds

About (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 97291462) has the molecular formula C9H12ClF6O3P and a molecular weight of 348.61 g/mol. Its IUPAC name is (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID97291462
Molecular FormulaC9H12ClF6O3P
Molecular Weight348.61 g/mol
Exact Mass348.01
IUPAC Name(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC(C)(C)[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[P@](=O)(Cl)O1
InChIInChI=1S/C9H12ClF6O3P/c1-6(2,3)5-4-7(8(11,12)13,9(14,15)16)19-20(10,17)18-5/h5H,4H2,1-3H3/t5-,20+/m1/s1
InChIKeyOFNLVYSEXFAWSB-IXMBBWDASA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 97291462) is (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is CC(C)(C)[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[P@](=O)(Cl)O1.
What is the InChIKey of (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is OFNLVYSEXFAWSB-IXMBBWDASA-N. The full InChI is InChI=1S/C9H12ClF6O3P/c1-6(2,3)5-4-7(8(11,12)13,9(14,15)16)19-20(10,17)18-5/h5H,4H2,1-3H3/t5-,20+/m1/s1.
What are the key properties of (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
(2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 348.61 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-tert-butyl-2-chloro-4,4-bis(trifluoromethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 97291462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).