tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C15H16ClFN2O2 — CID 62533291

IUPACtert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(-c2ccc(F)c(Cl)c2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16ClFN2O2/c1-8-12(14(20)21-15(2,3)4)19-13(18-8)9-5-6-11(17)10(16)7-9/h5-7H,1-4H3,(H,18,19)
InChIKeyNSVACNSNPYNFBY-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 62533291) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID62533291
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Nametert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(-c2ccc(F)c(Cl)c2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16ClFN2O2/c1-8-12(14(20)21-15(2,3)4)19-13(18-8)9-5-6-11(17)10(16)7-9/h5-7H,1-4H3,(H,18,19)
InChIKeyNSVACNSNPYNFBY-UHFFFAOYSA-N
XLogP4.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 62533291) is tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is Cc1[nH]c(-c2ccc(F)c(Cl)c2)nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is NSVACNSNPYNFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-8-12(14(20)21-15(2,3)4)19-13(18-8)9-5-6-11(17)10(16)7-9/h5-7H,1-4H3,(H,18,19).
What are the key properties of tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 62533291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).