butoxycarbonyl 2,2,2-trifluoroacetate

C7H9F3O4 — CID 19432315

IUPACbutoxycarbonyl 2,2,2-trifluoroacetate
SMILESCCCCOC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-2-3-4-13-6(12)14-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyYDPAHUXLXCVQQG-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.03
Rot. Bonds3

About butoxycarbonyl 2,2,2-trifluoroacetate

butoxycarbonyl 2,2,2-trifluoroacetate (PubChem CID 19432315) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is butoxycarbonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebutoxycarbonyl 2,2,2-trifluoroacetate
PubChem CID19432315
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namebutoxycarbonyl 2,2,2-trifluoroacetate
SMILESCCCCOC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-2-3-4-13-6(12)14-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyYDPAHUXLXCVQQG-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
2,2-Difluoroethyl n-propyl carbonate
CID 15985038
Butyl 2,2-difluoroethyl carbonate
CID 15986042
Butyl trifluoromethyl carbonate
CID 21263530
Butyl 3,3,3-trifluoropropyl carbonate
CID 22257382
Butyl 2,2,2-trifluoroethyl carbonate
CID 22257383
1,1-Dimethoxyethyl 2,2,2-trifluoroacetate
CID 85989240
Ethyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 86632752
Propyl 1,1,2-trifluoroethyl carbonate
CID 87131908
Trimethoxymethyl 2,2-difluoroacetate
CID 87157139
Dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146
Diethoxymethyl 2,2,2-trifluoroacetate
CID 87157148

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl 2,2,2-trifluoroacetate?
The IUPAC name of butoxycarbonyl 2,2,2-trifluoroacetate (CID 19432315) is butoxycarbonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for butoxycarbonyl 2,2,2-trifluoroacetate?
The canonical SMILES for butoxycarbonyl 2,2,2-trifluoroacetate is CCCCOC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of butoxycarbonyl 2,2,2-trifluoroacetate?
The InChIKey is YDPAHUXLXCVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-2-3-4-13-6(12)14-5(11)7(8,9)10/h2-4H2,1H3.
What are the key properties of butoxycarbonyl 2,2,2-trifluoroacetate?
butoxycarbonyl 2,2,2-trifluoroacetate has a molecular weight of 214.14 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 19432315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).