1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine

C11H14FN3O — CID 83839045

IUPAC1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine
SMILESCC(N)CN(C)c1noc2ccc(F)cc12
InChIInChI=1S/C11H14FN3O/c1-7(13)6-15(2)11-9-5-8(12)3-4-10(9)16-14-11/h3-5,7H,6,13H2,1-2H3
InChIKeyDKTXWWGQUPQNRX-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.75
Rot. Bonds3

About 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine

1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine (PubChem CID 83839045) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine
PubChem CID83839045
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine
SMILESCC(N)CN(C)c1noc2ccc(F)cc12
InChIInChI=1S/C11H14FN3O/c1-7(13)6-15(2)11-9-5-8(12)3-4-10(9)16-14-11/h3-5,7H,6,13H2,1-2H3
InChIKeyDKTXWWGQUPQNRX-UHFFFAOYSA-N
XLogP1.75
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine (CID 83839045) is 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine is CC(N)CN(C)c1noc2ccc(F)cc12.
What is the InChIKey of 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine?
The InChIKey is DKTXWWGQUPQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-7(13)6-15(2)11-9-5-8(12)3-4-10(9)16-14-11/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine?
1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine has a molecular weight of 223.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-fluoro-1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 83839045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).