2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline

C10H10BrFN4 — CID 107597956

IUPAC2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4/c1-16-7(6-14-15-16)5-13-10-8(11)3-2-4-9(10)12/h2-4,6,13H,5H2,1H3
InChIKeyDKFMFOGHQZZVBI-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.33
Rot. Bonds3

About 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline

2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 107597956) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID107597956
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4/c1-16-7(6-14-15-16)5-13-10-8(11)3-2-4-9(10)12/h2-4,6,13H,5H2,1H3
InChIKeyDKFMFOGHQZZVBI-UHFFFAOYSA-N
XLogP2.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 107597956) is 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline is Cn1nncc1CNc1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is DKFMFOGHQZZVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c1-16-7(6-14-15-16)5-13-10-8(11)3-2-4-9(10)12/h2-4,6,13H,5H2,1H3.
What are the key properties of 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 285.12 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 107597956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).