2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane

C14H18ClF12O2P — CID 12501804

IUPAC2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane
SMILESCC(C)(C)P1(Cl)(C(C)(C)C)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H18ClF12O2P/c1-7(2,3)30(15,8(4,5)6)28-9(11(16,17)18,12(19,20)21)10(29-30,13(22,23)24)14(25,26)27/h1-6H3
InChIKeySZZSCFPWFUTYCR-UHFFFAOYSA-N
MW512.70 g/mol
LogP7.89
Rot. Bonds

About 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane

2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane (PubChem CID 12501804) has the molecular formula C14H18ClF12O2P and a molecular weight of 512.70 g/mol. Its IUPAC name is 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane.

Molecular Properties

Compound Name2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane
PubChem CID12501804
Molecular FormulaC14H18ClF12O2P
Molecular Weight512.70 g/mol
Exact Mass512.05
IUPAC Name2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane
SMILESCC(C)(C)P1(Cl)(C(C)(C)C)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H18ClF12O2P/c1-7(2,3)30(15,8(4,5)6)28-9(11(16,17)18,12(19,20)21)10(29-30,13(22,23)24)14(25,26)27/h1-6H3
InChIKeySZZSCFPWFUTYCR-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane?
The IUPAC name of 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane (CID 12501804) is 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane.
What is the SMILES notation for 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane?
The canonical SMILES for 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane is CC(C)(C)P1(Cl)(C(C)(C)C)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane?
The InChIKey is SZZSCFPWFUTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF12O2P/c1-7(2,3)30(15,8(4,5)6)28-9(11(16,17)18,12(19,20)21)10(29-30,13(22,23)24)14(25,26)27/h1-6H3.
What are the key properties of 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane?
2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane has a molecular weight of 512.70 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-2-chloro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2lambda5-dioxaphospholane is sourced from PubChem (CID 12501804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).