3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile

C16H15FN2O2 — CID 78916072

IUPAC3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1ccc(C(O)CNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O2/c1-21-13-5-3-12(4-6-13)16(20)10-19-15-7-2-11(9-18)8-14(15)17/h2-8,16,19-20H,10H2,1H3
InChIKeyFTHIJRWURPSYRJ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.85
Rot. Bonds5

About 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile

3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile (PubChem CID 78916072) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
PubChem CID78916072
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1ccc(C(O)CNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O2/c1-21-13-5-3-12(4-6-13)16(20)10-19-15-7-2-11(9-18)8-14(15)17/h2-8,16,19-20H,10H2,1H3
InChIKeyFTHIJRWURPSYRJ-UHFFFAOYSA-N
XLogP2.85
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
2-(2,6-difluoroanilino)-1-(4-methoxyphenyl)ethanol
CID 60900221
1-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 82539782
3-fluoro-4-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]benzonitrile
CID 82893305
1-(4-methoxyphenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644674
2-(4-bromo-2-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 60896340

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile (CID 78916072) is 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile is COc1ccc(C(O)CNc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile?
The InChIKey is FTHIJRWURPSYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-21-13-5-3-12(4-6-13)16(20)10-19-15-7-2-11(9-18)8-14(15)17/h2-8,16,19-20H,10H2,1H3.
What are the key properties of 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile?
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 78916072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).