3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile

C10H11FN2 — CID 130742147

IUPAC3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
SMILESCC[C@H](N)c1cc(C#N)ccc1F
InChIInChI=1S/C10H11FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h3-5,10H,2,13H2,1H3/t10-/m0/s1
InChIKeyGBRRVACRWOWNSG-JTQLQIEISA-N
MW178.21 g/mol
LogP2.11
Rot. Bonds2

About 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile

3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile (PubChem CID 130742147) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
PubChem CID130742147
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
SMILESCC[C@H](N)c1cc(C#N)ccc1F
InChIInChI=1S/C10H11FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h3-5,10H,2,13H2,1H3/t10-/m0/s1
InChIKeyGBRRVACRWOWNSG-JTQLQIEISA-N
XLogP2.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile (CID 130742147) is 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile is CC[C@H](N)c1cc(C#N)ccc1F.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile?
The InChIKey is GBRRVACRWOWNSG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h3-5,10H,2,13H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile?
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile has a molecular weight of 178.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile is sourced from PubChem (CID 130742147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).