2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide

C13H11ClF2N2O2 — CID 47861737

IUPAC2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide
SMILESCc1noc(C)c1CNC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2/c1-6-9(7(2)20-18-6)5-17-13(19)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3,(H,17,19)
InChIKeyBCYZJICYZUHFCI-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide (PubChem CID 47861737) has the molecular formula C13H11ClF2N2O2 and a molecular weight of 300.69 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide
PubChem CID47861737
Molecular FormulaC13H11ClF2N2O2
Molecular Weight300.69 g/mol
Exact Mass300.05
IUPAC Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide
SMILESCc1noc(C)c1CNC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2/c1-6-9(7(2)20-18-6)5-17-13(19)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3,(H,17,19)
InChIKeyBCYZJICYZUHFCI-UHFFFAOYSA-N
XLogP3.15
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide (CID 47861737) is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide is Cc1noc(C)c1CNC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide?
The InChIKey is BCYZJICYZUHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2/c1-6-9(7(2)20-18-6)5-17-13(19)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3,(H,17,19).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide?
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide has a molecular weight of 300.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-difluorobenzamide is sourced from PubChem (CID 47861737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).