4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile

C12H15FN2O2 — CID 79003913

IUPAC4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESCCOCC(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-2-17-8-10(16)7-15-12-4-3-9(6-14)5-11(12)13/h3-5,10,15-16H,2,7-8H2,1H3
InChIKeyQJRLJEUDMIETJA-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.51
Rot. Bonds6

About 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile

4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile (PubChem CID 79003913) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
PubChem CID79003913
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
SMILESCCOCC(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-2-17-8-10(16)7-15-12-4-3-9(6-14)5-11(12)13/h3-5,10,15-16H,2,7-8H2,1H3
InChIKeyQJRLJEUDMIETJA-UHFFFAOYSA-N
XLogP1.51
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
CID 168594947
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile (CID 79003913) is 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile is CCOCC(O)CNc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile?
The InChIKey is QJRLJEUDMIETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-2-17-8-10(16)7-15-12-4-3-9(6-14)5-11(12)13/h3-5,10,15-16H,2,7-8H2,1H3.
What are the key properties of 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile?
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile has a molecular weight of 238.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 79003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).