2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline

C12H16FNO3S — CID 43717692

IUPAC2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)10-2-3-11(13)12(6-10)14-7-9-4-5-17-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyBBJISZSLZSGYTQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.68
Rot. Bonds4

About 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline

2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43717692) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID43717692
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)10-2-3-11(13)12(6-10)14-7-9-4-5-17-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyBBJISZSLZSGYTQ-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline (CID 43717692) is 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline is CS(=O)(=O)c1ccc(F)c(NCC2CCOC2)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is BBJISZSLZSGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-18(15,16)10-2-3-11(13)12(6-10)14-7-9-4-5-17-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 273.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43717692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).