3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile

C11H13FN2O — CID 62332966

IUPAC3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
SMILESCC(O)CN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O/c1-8(15)7-14(2)11-4-3-9(6-13)5-10(11)12/h3-5,8,15H,7H2,1-2H3
InChIKeyMXTONQGJFJLCDA-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.51
Rot. Bonds3

About 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile

3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile (PubChem CID 62332966) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
PubChem CID62332966
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
SMILESCC(O)CN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O/c1-8(15)7-14(2)11-4-3-9(6-13)5-10(11)12/h3-5,8,15H,7H2,1-2H3
InChIKeyMXTONQGJFJLCDA-UHFFFAOYSA-N
XLogP1.51
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
2-(4-cyano-2-fluoro-N-methylanilino)-N-methylacetamide
CID 43657341
1-[4-(aminomethyl)-2-fluoro-N-methylanilino]propan-2-ol
CID 62335484
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
CID 43657349
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile (CID 62332966) is 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile is CC(O)CN(C)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile?
The InChIKey is MXTONQGJFJLCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-8(15)7-14(2)11-4-3-9(6-13)5-10(11)12/h3-5,8,15H,7H2,1-2H3.
What are the key properties of 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile?
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile has a molecular weight of 208.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 62332966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).