6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

C14H11BrFN3O3 — CID 86630845

IUPAC6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(C(=O)CBr)c(F)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C14H11BrFN3O3/c1-6-7(5-17)11-12(10(16)9(6)8(20)4-15)22-13(18-11)14(21)19(2)3/h4H2,1-3H3
InChIKeyPLMXLSHDSRVKAX-UHFFFAOYSA-N
MW368.16 g/mol
LogP2.43
Rot. Bonds3

About 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (PubChem CID 86630845) has the molecular formula C14H11BrFN3O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
PubChem CID86630845
Molecular FormulaC14H11BrFN3O3
Molecular Weight368.16 g/mol
Exact Mass367.00
IUPAC Name6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(C(=O)CBr)c(F)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C14H11BrFN3O3/c1-6-7(5-17)11-12(10(16)9(6)8(20)4-15)22-13(18-11)14(21)19(2)3/h4H2,1-3H3
InChIKeyPLMXLSHDSRVKAX-UHFFFAOYSA-N
XLogP2.43
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (CID 86630845) is 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is Cc1c(C(=O)CBr)c(F)c2oc(C(=O)N(C)C)nc2c1C#N.
What is the InChIKey of 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is PLMXLSHDSRVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O3/c1-6-7(5-17)11-12(10(16)9(6)8(20)4-15)22-13(18-11)14(21)19(2)3/h4H2,1-3H3.
What are the key properties of 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 368.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 86630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).