5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile

C12H15FN2O — CID 107936451

IUPAC5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
SMILESCC(C)C(N)C(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O/c1-7(2)11(15)12(16)8-3-4-10(13)9(5-8)6-14/h3-5,7,11-12,16H,15H2,1-2H3
InChIKeyBGHVQONLSVKDCW-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.71
Rot. Bonds3

About 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile

5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile (PubChem CID 107936451) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
PubChem CID107936451
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
SMILESCC(C)C(N)C(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O/c1-7(2)11(15)12(16)8-3-4-10(13)9(5-8)6-14/h3-5,7,11-12,16H,15H2,1-2H3
InChIKeyBGHVQONLSVKDCW-UHFFFAOYSA-N
XLogP1.71
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
2-amino-1-(4-chlorophenyl)-3-methylbutan-1-ol
CID 73115423
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile (CID 107936451) is 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile is CC(C)C(N)C(O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile?
The InChIKey is BGHVQONLSVKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-7(2)11(15)12(16)8-3-4-10(13)9(5-8)6-14/h3-5,7,11-12,16H,15H2,1-2H3.
What are the key properties of 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile?
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).