N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine

C13H7BrClFN2O — CID 68802494

IUPACN-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine
SMILESFc1cc(Br)ccc1Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C13H7BrClFN2O/c14-7-1-3-10(9(16)5-7)17-13-18-11-6-8(15)2-4-12(11)19-13/h1-6H,(H,17,18)
InChIKeyFUTOGFWDZUYVEP-UHFFFAOYSA-N
MW341.57 g/mol
LogP5.13
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine

N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine (PubChem CID 68802494) has the molecular formula C13H7BrClFN2O and a molecular weight of 341.57 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine
PubChem CID68802494
Molecular FormulaC13H7BrClFN2O
Molecular Weight341.57 g/mol
Exact Mass339.94
IUPAC NameN-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine
SMILESFc1cc(Br)ccc1Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C13H7BrClFN2O/c14-7-1-3-10(9(16)5-7)17-13-18-11-6-8(15)2-4-12(11)19-13/h1-6H,(H,17,18)
InChIKeyFUTOGFWDZUYVEP-UHFFFAOYSA-N
XLogP5.13
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine (CID 68802494) is N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine is Fc1cc(Br)ccc1Nc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine?
The InChIKey is FUTOGFWDZUYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2O/c14-7-1-3-10(9(16)5-7)17-13-18-11-6-8(15)2-4-12(11)19-13/h1-6H,(H,17,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine?
N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine has a molecular weight of 341.57 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-5-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 68802494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).