3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile

C11H12BrFN2 — CID 82963033

IUPAC3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN2/c1-8(15-6-2-5-14)10-7-9(12)3-4-11(10)13/h3-4,7-8,15H,2,6H2,1H3
InChIKeySHHYKSSSCLBBCZ-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.15
Rot. Bonds4

About 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile

3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile (PubChem CID 82963033) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
PubChem CID82963033
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN2/c1-8(15-6-2-5-14)10-7-9(12)3-4-11(10)13/h3-4,7-8,15H,2,6H2,1H3
InChIKeySHHYKSSSCLBBCZ-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanenitrile
CID 28728329
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 82964758
1-(5-bromo-2-fluorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 82963734

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile (CID 82963033) is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile is CC(NCCC#N)c1cc(Br)ccc1F.
What is the InChIKey of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile?
The InChIKey is SHHYKSSSCLBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-8(15-6-2-5-14)10-7-9(12)3-4-11(10)13/h3-4,7-8,15H,2,6H2,1H3.
What are the key properties of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile?
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile has a molecular weight of 271.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile is sourced from PubChem (CID 82963033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).