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

C12H14ClFN2O2 — CID 82719839

IUPAC1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O2/c1-17-4-2-3-9(15)12-16-10-5-7(13)8(14)6-11(10)18-12/h5-6,9H,2-4,15H2,1H3
InChIKeyZUWAGIQIOKXBFF-UHFFFAOYSA-N
MW272.71 g/mol
LogP3.05
Rot. Bonds5

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

1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine (PubChem CID 82719839) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine
PubChem CID82719839
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O2/c1-17-4-2-3-9(15)12-16-10-5-7(13)8(14)6-11(10)18-12/h5-6,9H,2-4,15H2,1H3
InChIKeyZUWAGIQIOKXBFF-UHFFFAOYSA-N
XLogP3.05
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine?
The IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine (CID 82719839) is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine?
The canonical SMILES for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine is COCCCC(N)c1nc2cc(Cl)c(F)cc2o1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine?
The InChIKey is ZUWAGIQIOKXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-17-4-2-3-9(15)12-16-10-5-7(13)8(14)6-11(10)18-12/h5-6,9H,2-4,15H2,1H3.
What are the key properties of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine?
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine has a molecular weight of 272.71 g/mol, XLogP of 3.05, 5 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)-4-methoxybutan-1-amine is sourced from PubChem (CID 82719839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).