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

C6H9F3O2 — CID 162773826

IUPAC(1,1,1-trifluoro-2-methylbutan-2-yl) formate
SMILESCCC(C)(OC=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-5(2,11-4-10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyHVVROXCJLDFNPX-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.89
Rot. Bonds3

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

(1,1,1-trifluoro-2-methylbutan-2-yl) formate (PubChem CID 162773826) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylbutan-2-yl) formate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylbutan-2-yl) formate
PubChem CID162773826
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name(1,1,1-trifluoro-2-methylbutan-2-yl) formate
SMILESCCC(C)(OC=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-5(2,11-4-10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyHVVROXCJLDFNPX-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
CID 175191591
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
CID 89451216
[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate
CID 90266536
1,1,1-trifluoro-2-methyl-2-(1,2,2-trifluoroethoxy)butane
CID 130434954
2-ethylsulfanylbutan-2-yl formate
CID 155621871
tert-butyl formate;ethane
CID 175326717
2-(3,3-difluorobutoxy)propan-2-yl formate
CID 140677265
(3-amino-4,4,6,6-tetramethylheptan-3-yl) formate
CID 173061808
2,3-dimethyl-2-(trifluoromethyl)butanal
CID 142978627
2-methylbutan-2-yloxy formate
CID 91293053
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
CID 91133971

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylbutan-2-yl) formate?
The IUPAC name of (1,1,1-trifluoro-2-methylbutan-2-yl) formate (CID 162773826) is (1,1,1-trifluoro-2-methylbutan-2-yl) formate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylbutan-2-yl) formate?
The canonical SMILES for (1,1,1-trifluoro-2-methylbutan-2-yl) formate is CCC(C)(OC=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylbutan-2-yl) formate?
The InChIKey is HVVROXCJLDFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-3-5(2,11-4-10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-methylbutan-2-yl) formate?
(1,1,1-trifluoro-2-methylbutan-2-yl) formate has a molecular weight of 170.13 g/mol, XLogP of 1.89, 3 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-methylbutan-2-yl) formate is sourced from PubChem (CID 162773826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).