3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile

C12H15FN2O — CID 43506029

IUPAC3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
SMILESCC(O)c1c(F)cccc1N(C)CCC#N
InChIInChI=1S/C12H15FN2O/c1-9(16)12-10(13)5-3-6-11(12)15(2)8-4-7-14/h3,5-6,9,16H,4,8H2,1-2H3
InChIKeyBBEVJLHYMFBHLJ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.23
Rot. Bonds4

About 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile

3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile (PubChem CID 43506029) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
PubChem CID43506029
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
SMILESCC(O)c1c(F)cccc1N(C)CCC#N
InChIInChI=1S/C12H15FN2O/c1-9(16)12-10(13)5-3-6-11(12)15(2)8-4-7-14/h3,5-6,9,16H,4,8H2,1-2H3
InChIKeyBBEVJLHYMFBHLJ-UHFFFAOYSA-N
XLogP2.23
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-fluoro-6-[2-hydroxyethyl(methyl)amino]phenyl]ethanol
CID 63371010
1-[2-[3-(dimethylamino)propyl-methylamino]-6-fluorophenyl]ethanol
CID 55226767
(1R)-1-[2-[butyl(methyl)amino]-6-fluorophenyl]ethanol
CID 63371580
(1R)-1-[2-fluoro-6-[methyl(propan-2-yl)amino]phenyl]ethanol
CID 63371539
(1S)-1-[2-fluoro-6-[methyl(2-pyridin-4-ylethyl)amino]phenyl]ethanol
CID 78939866
(1R)-1-[2-fluoro-6-[methyl-[(2-methylphenyl)methyl]amino]phenyl]ethanol
CID 63371123
(1S)-1-[2-fluoro-6-(2-fluoro-N-methylanilino)phenyl]ethanol
CID 55184318
(1R)-1-[2-fluoro-6-(2-fluoro-N-methylanilino)phenyl]ethanol
CID 78940926
1-[2-fluoro-6-[furan-2-ylmethyl(methyl)amino]phenyl]ethanol
CID 43527064
(1R)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415634
(1S)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415669
1-[2-fluoro-6-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 43570328

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The IUPAC name of 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile (CID 43506029) is 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile is CC(O)c1c(F)cccc1N(C)CCC#N.
What is the InChIKey of 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The InChIKey is BBEVJLHYMFBHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(16)12-10(13)5-3-6-11(12)15(2)8-4-7-14/h3,5-6,9,16H,4,8H2,1-2H3.
What are the key properties of 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile is sourced from PubChem (CID 43506029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).