[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate

C20H26F6O2 — CID 71671870

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O2/c1-7-18(19(21,22)23,20(24,25)26)15(27)28-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyDLPTWZKMKBOCCQ-UHFFFAOYSA-N
MW412.41 g/mol
LogP6.83
Rot. Bonds5

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate (PubChem CID 71671870) has the molecular formula C20H26F6O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
PubChem CID71671870
Molecular FormulaC20H26F6O2
Molecular Weight412.41 g/mol
Exact Mass412.18
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O2/c1-7-18(19(21,22)23,20(24,25)26)15(27)28-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyDLPTWZKMKBOCCQ-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate (CID 71671870) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate is CCC(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate?
The InChIKey is DLPTWZKMKBOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O2/c1-7-18(19(21,22)23,20(24,25)26)15(27)28-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3.
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate has a molecular weight of 412.41 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate is sourced from PubChem (CID 71671870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).