(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium

C16H15ClFN2O2+ — CID 9244632

IUPAC(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1cccc(F)c1)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C16H14ClFN2O2/c1-19(9-11-3-2-4-13(18)7-11)10-20-14-6-5-12(17)8-15(14)22-16(20)21/h2-8H,9-10H2,1H3/p+1
InChIKeyCCWLFGRJDYPRLG-UHFFFAOYSA-O
MW321.76 g/mol
LogP2.06
Rot. Bonds4

About (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium

(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium (PubChem CID 9244632) has the molecular formula C16H15ClFN2O2+ and a molecular weight of 321.76 g/mol. Its IUPAC name is (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
PubChem CID9244632
Molecular FormulaC16H15ClFN2O2+
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1cccc(F)c1)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C16H14ClFN2O2/c1-19(9-11-3-2-4-13(18)7-11)10-20-14-6-5-12(17)8-15(14)22-16(20)21/h2-8H,9-10H2,1H3/p+1
InChIKeyCCWLFGRJDYPRLG-UHFFFAOYSA-O
XLogP2.06
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The IUPAC name of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium (CID 9244632) is (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium is C[NH+](Cc1cccc(F)c1)Cn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The InChIKey is CCWLFGRJDYPRLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClFN2O2/c1-19(9-11-3-2-4-13(18)7-11)10-20-14-6-5-12(17)8-15(14)22-16(20)21/h2-8H,9-10H2,1H3/p+1.
What are the key properties of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium has a molecular weight of 321.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9244632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).