trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate

C12H12F2O2 — CID 57407735

IUPACtrans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1
InChIKeyWKJJNMWERMSARF-DTWKUNHWSA-N
MW226.22 g/mol
LogP2.63
Rot. Bonds3

About trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate (PubChem CID 57407735) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
PubChem CID57407735
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Nametrans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1
InChIKeyWKJJNMWERMSARF-DTWKUNHWSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl phenylacetate
CID 7590
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254
Propyl phenylacetate
CID 221641
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate (CID 57407735) is trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is WKJJNMWERMSARF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 226.22 g/mol, XLogP of 2.63, 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-(3,4-difluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57407735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).