N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine

C13H15FN2OS — CID 84591837

IUPACN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc2cc(F)ccc2o1)C1CCSC1
InChIInChI=1S/C13H15FN2OS/c1-16(10-4-5-18-8-10)7-13-15-11-6-9(14)2-3-12(11)17-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyAFXIQPBMOQAQQE-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.90
Rot. Bonds3

About N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine

N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine (PubChem CID 84591837) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine
PubChem CID84591837
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc2cc(F)ccc2o1)C1CCSC1
InChIInChI=1S/C13H15FN2OS/c1-16(10-4-5-18-8-10)7-13-15-11-6-9(14)2-3-12(11)17-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyAFXIQPBMOQAQQE-UHFFFAOYSA-N
XLogP2.90
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine (CID 84591837) is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine is CN(Cc1nc2cc(F)ccc2o1)C1CCSC1.
What is the InChIKey of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine?
The InChIKey is AFXIQPBMOQAQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-16(10-4-5-18-8-10)7-13-15-11-6-9(14)2-3-12(11)17-13/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine?
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine has a molecular weight of 266.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 84591837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).