2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride

C12H17ClFN3O — CID 3062317

IUPAC2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride
SMILESCC(C)NCC(O)c1cc(F)c(N)c(C#N)c1.Cl
InChIInChI=1S/C12H16FN3O.ClH/c1-7(2)16-6-11(17)8-3-9(5-14)12(15)10(13)4-8;/h3-4,7,11,16-17H,6,15H2,1-2H3;1H
InChIKeyTVNWRWIXFJERNS-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.73
Rot. Bonds4

About 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride

2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride (PubChem CID 3062317) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride
PubChem CID3062317
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride
SMILESCC(C)NCC(O)c1cc(F)c(N)c(C#N)c1.Cl
InChIInChI=1S/C12H16FN3O.ClH/c1-7(2)16-6-11(17)8-3-9(5-14)12(15)10(13)4-8;/h3-4,7,11,16-17H,6,15H2,1-2H3;1H
InChIKeyTVNWRWIXFJERNS-UHFFFAOYSA-N
XLogP1.73
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride?
The IUPAC name of 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride (CID 3062317) is 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride is CC(C)NCC(O)c1cc(F)c(N)c(C#N)c1.Cl.
What is the InChIKey of 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride?
The InChIKey is TVNWRWIXFJERNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O.ClH/c1-7(2)16-6-11(17)8-3-9(5-14)12(15)10(13)4-8;/h3-4,7,11,16-17H,6,15H2,1-2H3;1H.
What are the key properties of 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride?
2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride has a molecular weight of 273.74 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 3062317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).