9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene

C16H13F12O2P — CID 177465424

IUPAC9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene
SMILESCC(C)(C)C1=CC2C3C(=C1)C(C(F)(F)F)(C(F)(F)F)OP3OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F12O2P/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)30-31(9)29-11(7,13(17,18)19)14(20,21)22/h4-5,7,9H,1-3H3
InChIKeyYGRDDJFAMALBIR-UHFFFAOYSA-N
MW496.23 g/mol
LogP6.98
Rot. Bonds

About 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene

9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene (PubChem CID 177465424) has the molecular formula C16H13F12O2P and a molecular weight of 496.23 g/mol. Its IUPAC name is 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene.

Molecular Properties

Compound Name9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene
PubChem CID177465424
Molecular FormulaC16H13F12O2P
Molecular Weight496.23 g/mol
Exact Mass496.05
IUPAC Name9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene
SMILESCC(C)(C)C1=CC2C3C(=C1)C(C(F)(F)F)(C(F)(F)F)OP3OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F12O2P/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)30-31(9)29-11(7,13(17,18)19)14(20,21)22/h4-5,7,9H,1-3H3
InChIKeyYGRDDJFAMALBIR-UHFFFAOYSA-N
XLogP6.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.23
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
CID 90865842
9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide
CID 3898815
4-tert-butyl-4-(trifluoromethyl)piperidine
CID 122629323
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
CID 173131613
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
CID 173132947
1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 15250287
3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid
CID 89281295
3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole
CID 57320820
3-tert-butyl-3-(trifluoromethyl)oxetane
CID 116875849
(6S)-3-tert-butyl-5-(3-tert-butyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)-1,6-dimethylcyclohexa-1,3-diene
CID 91444063
2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 4111692
6-tert-butyl-4aH-cyclopenta[c]pyridine
CID 121402448

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene?
The IUPAC name of 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene (CID 177465424) is 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene.
What is the SMILES notation for 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene?
The canonical SMILES for 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene is CC(C)(C)C1=CC2C3C(=C1)C(C(F)(F)F)(C(F)(F)F)OP3OC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene?
The InChIKey is YGRDDJFAMALBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F12O2P/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)30-31(9)29-11(7,13(17,18)19)14(20,21)22/h4-5,7,9H,1-3H3.
What are the key properties of 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene?
9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene has a molecular weight of 496.23 g/mol, XLogP of 6.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene is sourced from PubChem (CID 177465424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).