trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C13H13F3O2 — CID 11817745

IUPACtrans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1
InChIKeyVPHPHSVJFWYZTB-WDEREUQCSA-N
MW258.24 g/mol
LogP3.37
Rot. Bonds3

About trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 11817745) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID11817745
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Nametrans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1
InChIKeyVPHPHSVJFWYZTB-WDEREUQCSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 11817745) is trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is VPHPHSVJFWYZTB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11817745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).