trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

C11H12F2N2O2 — CID 167228427

IUPACtrans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C11H12F2N2O2/c1-2-17-11(16)7-5-6(7)10-14-4-3-8(15-10)9(12)13/h3-4,6-7,9H,2,5H2,1H3/t6-,7-/m0/s1
InChIKeyOFNTZJFYIAWLNF-BQBZGAKWSA-N
MW242.22 g/mol
LogP2.08
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 167228427) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID167228427
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Nametrans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1
InChIInChI=1S/C11H12F2N2O2/c1-2-17-11(16)7-5-6(7)10-14-4-3-8(15-10)9(12)13/h3-4,6-7,9H,2,5H2,1H3/t6-,7-/m0/s1
InChIKeyOFNTZJFYIAWLNF-BQBZGAKWSA-N
XLogP2.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 167228427) is trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nccc(C(F)F)n1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is OFNTZJFYIAWLNF-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-2-17-11(16)7-5-6(7)10-14-4-3-8(15-10)9(12)13/h3-4,6-7,9H,2,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-(difluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167228427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).