4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile

C15H13FN2O2 — CID 107670198

IUPAC4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(O)c2ccccc2N)c(F)c1
InChIInChI=1S/C15H13FN2O2/c16-12-7-10(8-17)5-6-15(12)20-9-14(19)11-3-1-2-4-13(11)18/h1-7,14,19H,9,18H2
InChIKeyLKYOSCNBMYDAJK-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile

4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile (PubChem CID 107670198) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
PubChem CID107670198
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(O)c2ccccc2N)c(F)c1
InChIInChI=1S/C15H13FN2O2/c16-12-7-10(8-17)5-6-15(12)20-9-14(19)11-3-1-2-4-13(11)18/h1-7,14,19H,9,18H2
InChIKeyLKYOSCNBMYDAJK-UHFFFAOYSA-N
XLogP2.39
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
CID 109416164
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
1-(2-aminophenyl)-2-(4-fluorophenoxy)ethanol
CID 62267016
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
1-(2-aminophenyl)-2-phenoxyethanol
CID 55055640
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile (CID 107670198) is 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC(O)c2ccccc2N)c(F)c1.
What is the InChIKey of 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile?
The InChIKey is LKYOSCNBMYDAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-12-7-10(8-17)5-6-15(12)20-9-14(19)11-3-1-2-4-13(11)18/h1-7,14,19H,9,18H2.
What are the key properties of 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile?
4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107670198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).