ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

C7H9F3O2 — CID 14996286

IUPACethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O2/c1-2-12-5(11)6(3-4-6)7(8,9)10/h2-4H2,1H3
InChIKeyXKNRIQDQYMPZKZ-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.89
Rot. Bonds2

About ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 14996286) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID14996286
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Nameethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O2/c1-2-12-5(11)6(3-4-6)7(8,9)10/h2-4H2,1H3
InChIKeyXKNRIQDQYMPZKZ-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 14996286) is ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is XKNRIQDQYMPZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-12-5(11)6(3-4-6)7(8,9)10/h2-4H2,1H3.
What are the key properties of ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 182.14 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 14996286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).