2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline

C15H12ClFN2O — CID 82720137

IUPAC2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc3cc(Cl)c(F)cc3o2)c1
InChIInChI=1S/C15H12ClFN2O/c1-7-3-8(2)14(18)9(4-7)15-19-12-5-10(16)11(17)6-13(12)20-15/h3-6H,18H2,1-2H3
InChIKeyNFAHAUPESIKWNW-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.49
Rot. Bonds1

About 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline

2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline (PubChem CID 82720137) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
PubChem CID82720137
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc3cc(Cl)c(F)cc3o2)c1
InChIInChI=1S/C15H12ClFN2O/c1-7-3-8(2)14(18)9(4-7)15-19-12-5-10(16)11(17)6-13(12)20-15/h3-6H,18H2,1-2H3
InChIKeyNFAHAUPESIKWNW-UHFFFAOYSA-N
XLogP4.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline?
The IUPAC name of 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline (CID 82720137) is 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline.
What is the SMILES notation for 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline?
The canonical SMILES for 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline is Cc1cc(C)c(N)c(-c2nc3cc(Cl)c(F)cc3o2)c1.
What is the InChIKey of 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline?
The InChIKey is NFAHAUPESIKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-7-3-8(2)14(18)9(4-7)15-19-12-5-10(16)11(17)6-13(12)20-15/h3-6H,18H2,1-2H3.
What are the key properties of 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline?
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline has a molecular weight of 290.73 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline is sourced from PubChem (CID 82720137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).