4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine

C9H8BrFN2O — CID 175890505

IUPAC4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine
SMILESCN(C)c1noc2c(F)ccc(Br)c12
InChIInChI=1S/C9H8BrFN2O/c1-13(2)9-7-5(10)3-4-6(11)8(7)14-12-9/h3-4H,1-2H3
InChIKeyQOPNFIVMAZMGQR-UHFFFAOYSA-N
MW259.08 g/mol
LogP2.80
Rot. Bonds1

About 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine

4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine (PubChem CID 175890505) has the molecular formula C9H8BrFN2O and a molecular weight of 259.08 g/mol. Its IUPAC name is 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine
PubChem CID175890505
Molecular FormulaC9H8BrFN2O
Molecular Weight259.08 g/mol
Exact Mass257.98
IUPAC Name4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine
SMILESCN(C)c1noc2c(F)ccc(Br)c12
InChIInChI=1S/C9H8BrFN2O/c1-13(2)9-7-5(10)3-4-6(11)8(7)14-12-9/h3-4H,1-2H3
InChIKeyQOPNFIVMAZMGQR-UHFFFAOYSA-N
XLogP2.80
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine (CID 175890505) is 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine is CN(C)c1noc2c(F)ccc(Br)c12.
What is the InChIKey of 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine?
The InChIKey is QOPNFIVMAZMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O/c1-13(2)9-7-5(10)3-4-6(11)8(7)14-12-9/h3-4H,1-2H3.
What are the key properties of 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine?
4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine has a molecular weight of 259.08 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-fluoro-N,N-dimethyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 175890505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).