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

C12H14ClFN2O — CID 82720461

IUPAC1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O/c1-6(2)9(15)5-12-16-10-3-7(13)8(14)4-11(10)17-12/h3-4,6,9H,5,15H2,1-2H3
InChIKeySZVQFPPPQVFUOP-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.15
Rot. Bonds3

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

1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine (PubChem CID 82720461) 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-2-amine.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
PubChem CID82720461
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C12H14ClFN2O/c1-6(2)9(15)5-12-16-10-3-7(13)8(14)4-11(10)17-12/h3-4,6,9H,5,15H2,1-2H3
InChIKeySZVQFPPPQVFUOP-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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-2-amine?
The IUPAC name of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine (CID 82720461) is 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine is CC(C)C(N)Cc1nc2cc(Cl)c(F)cc2o1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine?
The InChIKey is SZVQFPPPQVFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-6(2)9(15)5-12-16-10-3-7(13)8(14)4-11(10)17-12/h3-4,6,9H,5,15H2,1-2H3.
What are the key properties of 1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine?
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine has a molecular weight of 256.71 g/mol, XLogP of 3.15, 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-2-amine is sourced from PubChem (CID 82720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).