N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

C13H12ClFN2O2 — CID 118494443

IUPACN-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCc1ccc(Cl)c(CF)c1
InChIInChI=1S/C13H12ClFN2O2/c1-8-11(7-17-19-8)13(18)16-6-9-2-3-12(14)10(4-9)5-15/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyKIBRSGCREFEJFL-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.04
Rot. Bonds4

About N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 118494443) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID118494443
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC NameN-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCc1ccc(Cl)c(CF)c1
InChIInChI=1S/C13H12ClFN2O2/c1-8-11(7-17-19-8)13(18)16-6-9-2-3-12(14)10(4-9)5-15/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyKIBRSGCREFEJFL-UHFFFAOYSA-N
XLogP3.04
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 118494443) is N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)NCc1ccc(Cl)c(CF)c1.
What is the InChIKey of N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is KIBRSGCREFEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8-11(7-17-19-8)13(18)16-6-9-2-3-12(14)10(4-9)5-15/h2-4,7H,5-6H2,1H3,(H,16,18).
What are the key properties of N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 282.70 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 118494443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).