N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide

C22H17FN2O2 — CID 1101438

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccccc4F)cc3)oc2cc1C
InChIInChI=1S/C22H17FN2O2/c1-13-11-19-20(12-14(13)2)27-22(25-19)15-7-9-16(10-8-15)24-21(26)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26)
InChIKeyJXDJZQHRGJNZGZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP5.50
Rot. Bonds3

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide (PubChem CID 1101438) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
PubChem CID1101438
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccccc4F)cc3)oc2cc1C
InChIInChI=1S/C22H17FN2O2/c1-13-11-19-20(12-14(13)2)27-22(25-19)15-7-9-16(10-8-15)24-21(26)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26)
InChIKeyJXDJZQHRGJNZGZ-UHFFFAOYSA-N
XLogP5.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide (CID 1101438) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide is Cc1cc2nc(-c3ccc(NC(=O)c4ccccc4F)cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide?
The InChIKey is JXDJZQHRGJNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2/c1-13-11-19-20(12-14(13)2)27-22(25-19)15-7-9-16(10-8-15)24-21(26)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide has a molecular weight of 360.39 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 1101438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).