ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate

C12H19F3O4 — CID 164872406

IUPACethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CC(OCC)(OCC)C1
InChIInChI=1S/C12H19F3O4/c1-4-17-9(16)10(12(13,14)15)7-11(8-10,18-5-2)19-6-3/h4-8H2,1-3H3
InChIKeyYVXPRNDTVUZRIX-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate

ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate (PubChem CID 164872406) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
PubChem CID164872406
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Nameethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CC(OCC)(OCC)C1
InChIInChI=1S/C12H19F3O4/c1-4-17-9(16)10(12(13,14)15)7-11(8-10,18-5-2)19-6-3/h4-8H2,1-3H3
InChIKeyYVXPRNDTVUZRIX-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5,5,5-Trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentyl] 2,2-dimethylbutanoate
CID 117645997
Isopropyl 1-(difluoromethyl)-3,3-dimethoxycyclobutanecarboxylate
CID 118061368
Isopropyl 1-(fluoromethyl)-3,3-dimethoxycyclobutanecarboxylate
CID 118062488
Propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 123745847
Propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 156877221
1-(Difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
CID 166771844
4,4-Bis(3,3,3-trifluoropropoxy)pentyl 2,2-dimethylbutanoate
CID 168145962
Methyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 177959394
Methyl 3,3-dimethoxy-1-methyl-cyclobutanecarboxylate
CID 86811238
Ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate
CID 122517220
Propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 166779836
Ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate (CID 164872406) is ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate is CCOC(=O)C1(C(F)(F)F)CC(OCC)(OCC)C1.
What is the InChIKey of ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate?
The InChIKey is YVXPRNDTVUZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-17-9(16)10(12(13,14)15)7-11(8-10,18-5-2)19-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate?
ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 164872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).