5-(1-aminobutyl)-2-fluorobenzonitrile

C11H13FN2 — CID 55295759

IUPAC5-(1-aminobutyl)-2-fluorobenzonitrile
SMILESCCCC(N)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3
InChIKeyGWXCJEOJETUPPM-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.50
Rot. Bonds3

About 5-(1-aminobutyl)-2-fluorobenzonitrile

5-(1-aminobutyl)-2-fluorobenzonitrile (PubChem CID 55295759) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-(1-aminobutyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1-aminobutyl)-2-fluorobenzonitrile
PubChem CID55295759
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name5-(1-aminobutyl)-2-fluorobenzonitrile
SMILESCCCC(N)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3
InChIKeyGWXCJEOJETUPPM-UHFFFAOYSA-N
XLogP2.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
CID 131106150
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(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-(1-aminobutyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1-aminobutyl)-2-fluorobenzonitrile (CID 55295759) is 5-(1-aminobutyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1-aminobutyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1-aminobutyl)-2-fluorobenzonitrile is CCCC(N)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(1-aminobutyl)-2-fluorobenzonitrile?
The InChIKey is GWXCJEOJETUPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3.
What are the key properties of 5-(1-aminobutyl)-2-fluorobenzonitrile?
5-(1-aminobutyl)-2-fluorobenzonitrile has a molecular weight of 192.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminobutyl)-2-fluorobenzonitrile is sourced from PubChem (CID 55295759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).