3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride

C9H10ClFN2 — CID 168966472

IUPAC3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
SMILESC[C@H](N)c1cccc(C#N)c1F.Cl
InChIInChI=1S/C9H9FN2.ClH/c1-6(12)8-4-2-3-7(5-11)9(8)10;/h2-4,6H,12H2,1H3;1H/t6-;/m0./s1
InChIKeyLUDLTXZCISQGBL-RGMNGODLSA-N
MW200.64 g/mol
LogP2.14
Rot. Bonds1

About 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride

3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 168966472) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID168966472
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
SMILESC[C@H](N)c1cccc(C#N)c1F.Cl
InChIInChI=1S/C9H9FN2.ClH/c1-6(12)8-4-2-3-7(5-11)9(8)10;/h2-4,6H,12H2,1H3;1H/t6-;/m0./s1
InChIKeyLUDLTXZCISQGBL-RGMNGODLSA-N
XLogP2.14
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
CID 130884198
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
2-fluoro-3-hydroxybenzonitrile;2-iodopropane
CID 160539344
2-(1-aminoethyl)-6-methylbenzonitrile;hydrochloride
CID 175574482
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107114240
N-[2-(1-aminoethyl)-6-cyanophenyl]-N-methylmethanesulfonamide
CID 134455308
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride (CID 168966472) is 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride is C[C@H](N)c1cccc(C#N)c1F.Cl.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is LUDLTXZCISQGBL-RGMNGODLSA-N. The full InChI is InChI=1S/C9H9FN2.ClH/c1-6(12)8-4-2-3-7(5-11)9(8)10;/h2-4,6H,12H2,1H3;1H/t6-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride?
3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 200.64 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 168966472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).