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

C12H14ClFN2O — CID 82720964

IUPAC1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O/c1-6(2)3-9(15)12-16-10-4-7(13)8(14)5-11(10)17-12/h4-6,9H,3,15H2,1-2H3
InChIKeyOEBRLLPGQQZBCX-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.67
Rot. Bonds3

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

1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (PubChem CID 82720964) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
PubChem CID82720964
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O/c1-6(2)3-9(15)12-16-10-4-7(13)8(14)5-11(10)17-12/h4-6,9H,3,15H2,1-2H3
InChIKeyOEBRLLPGQQZBCX-UHFFFAOYSA-N
XLogP3.67
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (CID 82720964) is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is CC(C)CC(N)c1nc2cc(Cl)c(F)cc2o1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The InChIKey is OEBRLLPGQQZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-6(2)3-9(15)12-16-10-4-7(13)8(14)5-11(10)17-12/h4-6,9H,3,15H2,1-2H3.
What are the key properties of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine has a molecular weight of 256.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 82720964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).