4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol

C16H14F12O2 — CID 169008825

IUPAC4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol
SMILESCC(C)(C)C(O)C(C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O2/c1-13(2,3)12(30)7(16(26,27)28)11(29)4-5(14(20,21)22)9(18)6(15(23,24)25)10(19)8(4)17/h7,11-12,29-30H,1-3H3
InChIKeyMCIQAZKFQCIPSS-UHFFFAOYSA-N
MW466.26 g/mol
LogP5.76
Rot. Bonds3

About 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol

4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol (PubChem CID 169008825) has the molecular formula C16H14F12O2 and a molecular weight of 466.26 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol.

Molecular Properties

Compound Name4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol
PubChem CID169008825
Molecular FormulaC16H14F12O2
Molecular Weight466.26 g/mol
Exact Mass466.08
IUPAC Name4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol
SMILESCC(C)(C)C(O)C(C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O2/c1-13(2,3)12(30)7(16(26,27)28)11(29)4-5(14(20,21)22)9(18)6(15(23,24)25)10(19)8(4)17/h7,11-12,29-30H,1-3H3
InChIKeyMCIQAZKFQCIPSS-UHFFFAOYSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol?
The IUPAC name of 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol (CID 169008825) is 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol.
What is the SMILES notation for 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol?
The canonical SMILES for 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol is CC(C)(C)C(O)C(C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol?
The InChIKey is MCIQAZKFQCIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12O2/c1-13(2,3)12(30)7(16(26,27)28)11(29)4-5(14(20,21)22)9(18)6(15(23,24)25)10(19)8(4)17/h7,11-12,29-30H,1-3H3.
What are the key properties of 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol?
4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol has a molecular weight of 466.26 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol is sourced from PubChem (CID 169008825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).