2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile

C11H13FN2 — CID 130703506

IUPAC2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)[C@H](N)c1ccc(F)cc1C#N
InChIInChI=1S/C11H13FN2/c1-7(2)11(14)10-4-3-9(12)5-8(10)6-13/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1
InChIKeyJBOKENVOYGASRR-NSHDSACASA-N
MW192.24 g/mol
LogP2.35
Rot. Bonds2

About 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile

2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 130703506) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
PubChem CID130703506
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)[C@H](N)c1ccc(F)cc1C#N
InChIInChI=1S/C11H13FN2/c1-7(2)11(14)10-4-3-9(12)5-8(10)6-13/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1
InChIKeyJBOKENVOYGASRR-NSHDSACASA-N
XLogP2.35
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
1-(5-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 60730207
2-[(1R)-1-amino-2-methylpropyl]-4-fluoroaniline;dihydrochloride
CID 162344478
(1S)-1-(2-bromo-5-fluorophenyl)-2-methylpropan-1-amine
CID 131093124
2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
CID 171870269
[2-[(1S)-1-amino-2-methylpropyl]-5-fluorophenyl]methanol
CID 130731463
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452
2-amino-5-fluorobenzonitrile
CID 2737704
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile (CID 130703506) is 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile is CC(C)[C@H](N)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile?
The InChIKey is JBOKENVOYGASRR-NSHDSACASA-N. The full InChI is InChI=1S/C11H13FN2/c1-7(2)11(14)10-4-3-9(12)5-8(10)6-13/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile?
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 192.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 130703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).