(1,1,1-trifluoro-2-methylpropan-2-yl) formate

C5H7F3O2 — CID 57445141

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC(C)(OC=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3
InChIKeyDEMDWXJIAPKEQC-UHFFFAOYSA-N
MW156.10 g/mol
LogP1.50
Rot. Bonds2

About (1,1,1-trifluoro-2-methylpropan-2-yl) formate

(1,1,1-trifluoro-2-methylpropan-2-yl) formate (PubChem CID 57445141) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) formate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) formate
PubChem CID57445141
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC(C)(OC=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3
InChIKeyDEMDWXJIAPKEQC-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) formate (CID 57445141) is (1,1,1-trifluoro-2-methylpropan-2-yl) formate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) formate is CC(C)(OC=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The InChIKey is DEMDWXJIAPKEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) formate?
(1,1,1-trifluoro-2-methylpropan-2-yl) formate has a molecular weight of 156.10 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) formate is sourced from PubChem (CID 57445141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).