(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C12H14BrFN4 — CID 97230007

IUPAC(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@@H](NCc1nncn1C)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN4/c1-8(10-5-9(13)3-4-11(10)14)15-6-12-17-16-7-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m1/s1
InChIKeyORDJCFINMFUKLH-MRVPVSSYSA-N
MW313.17 g/mol
LogP2.57
Rot. Bonds4

About (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 97230007) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID97230007
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@@H](NCc1nncn1C)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN4/c1-8(10-5-9(13)3-4-11(10)14)15-6-12-17-16-7-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m1/s1
InChIKeyORDJCFINMFUKLH-MRVPVSSYSA-N
XLogP2.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine with MolForge

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 82962932
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112668618
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-(2,5-dimethylfuran-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895512
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
1-(2-methoxy-5-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895459
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
1-(5-bromo-2-fluorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81301866
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103777561
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
CID 107706212

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 97230007) is (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is C[C@@H](NCc1nncn1C)c1cc(Br)ccc1F.
What is the InChIKey of (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is ORDJCFINMFUKLH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-8(10-5-9(13)3-4-11(10)14)15-6-12-17-16-7-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 313.17 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 97230007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).