1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine

C11H12ClFN2O2 — CID 82720450

IUPAC1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine
SMILESCOCCC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C11H12ClFN2O2/c1-16-3-2-8(14)11-15-9-4-6(12)7(13)5-10(9)17-11/h4-5,8H,2-3,14H2,1H3
InChIKeyMRFRWGIPTOYKOF-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.66
Rot. Bonds4

About 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine

1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine (PubChem CID 82720450) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine
PubChem CID82720450
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine
SMILESCOCCC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C11H12ClFN2O2/c1-16-3-2-8(14)11-15-9-4-6(12)7(13)5-10(9)17-11/h4-5,8H,2-3,14H2,1H3
InChIKeyMRFRWGIPTOYKOF-UHFFFAOYSA-N
XLogP2.66
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine?
The IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine (CID 82720450) is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine?
The canonical SMILES for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine is COCCC(N)c1nc2cc(Cl)c(F)cc2o1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine?
The InChIKey is MRFRWGIPTOYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c1-16-3-2-8(14)11-15-9-4-6(12)7(13)5-10(9)17-11/h4-5,8H,2-3,14H2,1H3.
What are the key properties of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine?
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine has a molecular weight of 258.68 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine is sourced from PubChem (CID 82720450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).