3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile

C9H9FN2O — CID 130062616

IUPAC3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
SMILESCC(N)c1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H9FN2O/c1-5(12)8-3-7(10)2-6(4-11)9(8)13/h2-3,5,13H,12H2,1H3
InChIKeyUYZPRCSULXRBDA-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.42
Rot. Bonds1

About 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile

3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile (PubChem CID 130062616) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
PubChem CID130062616
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
SMILESCC(N)c1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H9FN2O/c1-5(12)8-3-7(10)2-6(4-11)9(8)13/h2-3,5,13H,12H2,1H3
InChIKeyUYZPRCSULXRBDA-UHFFFAOYSA-N
XLogP1.42
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
CID 117301023
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
CID 130634457
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
1-(3-cyano-2,5-difluorophenyl)ethyl carbamate
CID 175332870
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
CID 130703506
5-fluoro-3-hydroxy-2-methylbenzonitrile
CID 86715311
5-fluoro-3-formyl-2-hydroxybenzonitrile
CID 130063153

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile (CID 130062616) is 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile is CC(N)c1cc(F)cc(C#N)c1O.
What is the InChIKey of 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is UYZPRCSULXRBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-5(12)8-3-7(10)2-6(4-11)9(8)13/h2-3,5,13H,12H2,1H3.
What are the key properties of 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile?
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 130062616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).