1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine

C12H14BrFN4 — CID 114202218

IUPAC1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1cn(-c2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H14BrFN4/c1-7(2)12(15)10-6-18(17-16-10)11-4-3-8(13)5-9(11)14/h3-7,12H,15H2,1-2H3
InChIKeyBCBJDDVZSDRQOW-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.82
Rot. Bonds3

About 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine

1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine (PubChem CID 114202218) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
PubChem CID114202218
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1cn(-c2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H14BrFN4/c1-7(2)12(15)10-6-18(17-16-10)11-4-3-8(13)5-9(11)14/h3-7,12H,15H2,1-2H3
InChIKeyBCBJDDVZSDRQOW-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202203
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202228
1-[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 102969435
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
CID 114419370
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
CID 81445040
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
CID 113482617
1-(4-bromo-2-fluorophenyl)-5-methyltetrazole
CID 43617296
1-(4-bromo-2,6-difluorophenyl)-2-methylpropan-1-amine
CID 83402968

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine (CID 114202218) is 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine is CC(C)C(N)c1cn(-c2ccc(Br)cc2F)nn1.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
The InChIKey is BCBJDDVZSDRQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-7(2)12(15)10-6-18(17-16-10)11-4-3-8(13)5-9(11)14/h3-7,12H,15H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine?
1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 114202218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).