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

C13H12ClFN2O2 — CID 87054863

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2Cl)c(C)o1
InChIInChI=1S/C13H12ClFN2O2/c1-7-12(17-8(2)19-7)13(18)16-6-9-3-4-10(15)5-11(9)14/h3-5H,6H2,1-2H3,(H,16,18)
InChIKeyDUNLLRRWLPUOSR-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.01
Rot. Bonds3

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

N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 87054863) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
PubChem CID87054863
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2Cl)c(C)o1
InChIInChI=1S/C13H12ClFN2O2/c1-7-12(17-8(2)19-7)13(18)16-6-9-3-4-10(15)5-11(9)14/h3-5H,6H2,1-2H3,(H,16,18)
InChIKeyDUNLLRRWLPUOSR-UHFFFAOYSA-N
XLogP3.01
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (CID 87054863) is N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)cc2Cl)c(C)o1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is DUNLLRRWLPUOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-7-12(17-8(2)19-7)13(18)16-6-9-3-4-10(15)5-11(9)14/h3-5H,6H2,1-2H3,(H,16,18).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 282.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 87054863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).