5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride

C12H16ClFN2 — CID 171230575

IUPAC5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C12H15FN2.ClH/c1-8(2)5-12(15)9-3-4-11(13)10(6-9)7-14;/h3-4,6,8,12H,5,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyKZPHZXLZDIPJSA-YDALLXLXSA-N
MW242.72 g/mol
LogP3.17
Rot. Bonds3

About 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride

5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 171230575) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID171230575
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C12H15FN2.ClH/c1-8(2)5-12(15)9-3-4-11(13)10(6-9)7-14;/h3-4,6,8,12H,5,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyKZPHZXLZDIPJSA-YDALLXLXSA-N
XLogP3.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride (CID 171230575) is 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride is CC(C)C[C@H](N)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is KZPHZXLZDIPJSA-YDALLXLXSA-N. The full InChI is InChI=1S/C12H15FN2.ClH/c1-8(2)5-12(15)9-3-4-11(13)10(6-9)7-14;/h3-4,6,8,12H,5,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride?
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 242.72 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 171230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).