1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine

C16H21FN2O3S — CID 84599027

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine
SMILESCC(C)c1cnc(CNC(C)c2ccc(S(C)(=O)=O)c(F)c2)o1
InChIInChI=1S/C16H21FN2O3S/c1-10(2)14-8-19-16(22-14)9-18-11(3)12-5-6-15(13(17)7-12)23(4,20)21/h5-8,10-11,18H,9H2,1-4H3
InChIKeyDCRCZSOFAGKHMQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.19
Rot. Bonds6

About 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine

1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine (PubChem CID 84599027) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine
PubChem CID84599027
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine
SMILESCC(C)c1cnc(CNC(C)c2ccc(S(C)(=O)=O)c(F)c2)o1
InChIInChI=1S/C16H21FN2O3S/c1-10(2)14-8-19-16(22-14)9-18-11(3)12-5-6-15(13(17)7-12)23(4,20)21/h5-8,10-11,18H,9H2,1-4H3
InChIKeyDCRCZSOFAGKHMQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine (CID 84599027) is 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine is CC(C)c1cnc(CNC(C)c2ccc(S(C)(=O)=O)c(F)c2)o1.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine?
The InChIKey is DCRCZSOFAGKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-10(2)14-8-19-16(22-14)9-18-11(3)12-5-6-15(13(17)7-12)23(4,20)21/h5-8,10-11,18H,9H2,1-4H3.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine?
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine has a molecular weight of 340.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 84599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).