2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile

C11H13FN2OS — CID 107909602

IUPAC2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
SMILESCC(CN)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H13FN2OS/c1-8(5-13)16(15)7-10-4-11(12)3-2-9(10)6-14/h2-4,8H,5,7,13H2,1H3
InChIKeyWHGGSWIBQKWAPV-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.29
Rot. Bonds4

About 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile

2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile (PubChem CID 107909602) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
PubChem CID107909602
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
SMILESCC(CN)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H13FN2OS/c1-8(5-13)16(15)7-10-4-11(12)3-2-9(10)6-14/h2-4,8H,5,7,13H2,1H3
InChIKeyWHGGSWIBQKWAPV-UHFFFAOYSA-N
XLogP1.29
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile (CID 107909602) is 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile is CC(CN)S(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile?
The InChIKey is WHGGSWIBQKWAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c1-8(5-13)16(15)7-10-4-11(12)3-2-9(10)6-14/h2-4,8H,5,7,13H2,1H3.
What are the key properties of 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile?
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile has a molecular weight of 240.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 107909602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).