3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile

C10H9FN2 — CID 55273925

IUPAC3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
SMILESC=C[C@@H](N)c1cc(C#N)ccc1F
InChIInChI=1S/C10H9FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h2-5,10H,1,13H2/t10-/m1/s1
InChIKeyASMJCJCDTQPTLQ-SNVBAGLBSA-N
MW176.19 g/mol
LogP1.88
Rot. Bonds2

About 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile

3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile (PubChem CID 55273925) has the molecular formula C10H9FN2 and a molecular weight of 176.19 g/mol. Its IUPAC name is 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
PubChem CID55273925
Molecular FormulaC10H9FN2
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
SMILESC=C[C@@H](N)c1cc(C#N)ccc1F
InChIInChI=1S/C10H9FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h2-5,10H,1,13H2/t10-/m1/s1
InChIKeyASMJCJCDTQPTLQ-SNVBAGLBSA-N
XLogP1.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051
1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55282989
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
CID 130002637
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
(1R)-1-(2-fluoro-5-iodophenyl)prop-2-en-1-amine;hydrochloride
CID 171216180
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
(1R)-1-(2,4,5-trifluorophenyl)prop-2-en-1-amine
CID 55277971
2-[(1R)-1-aminoprop-2-enyl]-6-fluorobenzonitrile
CID 55274364
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 171216225
4-[(1R)-1-aminoprop-2-enyl]-2,5-difluoroaniline
CID 130653523

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile (CID 55273925) is 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile is C=C[C@@H](N)c1cc(C#N)ccc1F.
What is the InChIKey of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?
The InChIKey is ASMJCJCDTQPTLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h2-5,10H,1,13H2/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?
3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile has a molecular weight of 176.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).