(4,4-difluoro-3,3-dimethylbutyl) formate

C7H12F2O2 — CID 170975432

IUPAC(4,4-difluoro-3,3-dimethylbutyl) formate
SMILESCC(C)(CCOC=O)C(F)F
InChIInChI=1S/C7H12F2O2/c1-7(2,6(8)9)3-4-11-5-10/h5-6H,3-4H2,1-2H3
InChIKeyQBPMMFXGMGXQOJ-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.84
Rot. Bonds5

About (4,4-difluoro-3,3-dimethylbutyl) formate

(4,4-difluoro-3,3-dimethylbutyl) formate (PubChem CID 170975432) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is (4,4-difluoro-3,3-dimethylbutyl) formate.

Molecular Properties

Compound Name(4,4-difluoro-3,3-dimethylbutyl) formate
PubChem CID170975432
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name(4,4-difluoro-3,3-dimethylbutyl) formate
SMILESCC(C)(CCOC=O)C(F)F
InChIInChI=1S/C7H12F2O2/c1-7(2,6(8)9)3-4-11-5-10/h5-6H,3-4H2,1-2H3
InChIKeyQBPMMFXGMGXQOJ-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3,3-dimethylbutyl) formate?
The IUPAC name of (4,4-difluoro-3,3-dimethylbutyl) formate (CID 170975432) is (4,4-difluoro-3,3-dimethylbutyl) formate.
What is the SMILES notation for (4,4-difluoro-3,3-dimethylbutyl) formate?
The canonical SMILES for (4,4-difluoro-3,3-dimethylbutyl) formate is CC(C)(CCOC=O)C(F)F.
What is the InChIKey of (4,4-difluoro-3,3-dimethylbutyl) formate?
The InChIKey is QBPMMFXGMGXQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-7(2,6(8)9)3-4-11-5-10/h5-6H,3-4H2,1-2H3.
What are the key properties of (4,4-difluoro-3,3-dimethylbutyl) formate?
(4,4-difluoro-3,3-dimethylbutyl) formate has a molecular weight of 166.17 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3,3-dimethylbutyl) formate is sourced from PubChem (CID 170975432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).