ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C14H14ClFN2O2 — CID 139436726

IUPACethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C14H14ClFN2O2/c1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyXTKIBCUBNCHPLX-SECBINFHSA-N
MW296.73 g/mol
LogP3.46
Rot. Bonds4

About ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 139436726) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID139436726
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Nameethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C14H14ClFN2O2/c1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyXTKIBCUBNCHPLX-SECBINFHSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 158975351
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635
methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 139436726) is ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is XTKIBCUBNCHPLX-SECBINFHSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 296.73 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 139436726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).