(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

C12H14BrFN4 — CID 112744592

IUPAC(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1C(N)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFN4/c1-7(2)18-12(16-6-17-18)11(15)9-5-8(14)3-4-10(9)13/h3-7,11H,15H2,1-2H3
InChIKeyKESSZCJICRDZDV-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.81
Rot. Bonds3

About (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112744592) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID112744592
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1C(N)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFN4/c1-7(2)18-12(16-6-17-18)11(15)9-5-8(14)3-4-10(9)13/h3-7,11H,15H2,1-2H3
InChIKeyKESSZCJICRDZDV-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813911
1-(2-bromo-5-fluorophenyl)ethanamine
CID 83350018
(1S)-1-(2-bromo-5-fluorophenyl)-2-methylpropan-1-amine
CID 131093124
(2-bromo-5-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816294
(2,5-dibromophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 63048420
(2-bromo-5-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 79725047
(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 115049664
(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054667
(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethanamine
CID 124707188
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659170
(3-bromo-4-ethoxyphenyl)-(2-bromo-5-fluorophenyl)methanamine
CID 104657309
(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171222200

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 112744592) is (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CC(C)n1ncnc1C(N)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is KESSZCJICRDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-7(2)18-12(16-6-17-18)11(15)9-5-8(14)3-4-10(9)13/h3-7,11H,15H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 313.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112744592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).