5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride

C11H14ClFN2 — CID 171210968

IUPAC5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCCC[C@@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C11H13FN2.ClH/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13;/h4-6,11H,2-3,14H2,1H3;1H/t11-;/m1./s1
InChIKeyDVBJZDAMDLYXRS-RFVHGSKJSA-N
MW228.70 g/mol
LogP2.92
Rot. Bonds3

About 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride

5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 171210968) has the molecular formula C11H14ClFN2 and a molecular weight of 228.70 g/mol. Its IUPAC name is 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID171210968
Molecular FormulaC11H14ClFN2
Molecular Weight228.70 g/mol
Exact Mass228.08
IUPAC Name5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCCC[C@@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C11H13FN2.ClH/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13;/h4-6,11H,2-3,14H2,1H3;1H/t11-;/m1./s1
InChIKeyDVBJZDAMDLYXRS-RFVHGSKJSA-N
XLogP2.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
CID 131106150
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride (CID 171210968) is 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride is CCC[C@@H](N)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is DVBJZDAMDLYXRS-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H13FN2.ClH/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13;/h4-6,11H,2-3,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride?
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 228.70 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 171210968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).