N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline

C15H12BrFN4 — CID 43676139

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline
SMILESFc1cc(Br)ccc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H12BrFN4/c16-12-6-5-11(13(17)9-12)10-18-14-3-1-2-4-15(14)21-8-7-19-20-21/h1-9,18H,10H2
InChIKeyXFVYRSUVDCSNMW-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.78
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline

N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline (PubChem CID 43676139) has the molecular formula C15H12BrFN4 and a molecular weight of 347.19 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline
PubChem CID43676139
Molecular FormulaC15H12BrFN4
Molecular Weight347.19 g/mol
Exact Mass346.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline
SMILESFc1cc(Br)ccc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H12BrFN4/c16-12-6-5-11(13(17)9-12)10-18-14-3-1-2-4-15(14)21-8-7-19-20-21/h1-9,18H,10H2
InChIKeyXFVYRSUVDCSNMW-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 43676172
N-[(3-bromo-4-chlorophenyl)methyl]-2-(triazol-1-yl)aniline
CID 83232418
N-[(3-bromofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
CID 106885128
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958
N-[(5-chlorofuran-2-yl)methyl]-2-(triazol-1-yl)aniline
CID 60780238
N-[(4-bromo-2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167521
N-prop-2-ynyl-2-(triazol-1-yl)aniline
CID 63951872
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dichloroaniline
CID 43243000
N-[(4-bromo-2-fluorophenyl)methyl]-2-(ethoxymethyl)aniline
CID 43750369
N-[(2,5-difluorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705653
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
N-[(4-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 43093210

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline (CID 43676139) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline is Fc1cc(Br)ccc1CNc1ccccc1-n1ccnn1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline?
The InChIKey is XFVYRSUVDCSNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4/c16-12-6-5-11(13(17)9-12)10-18-14-3-1-2-4-15(14)21-8-7-19-20-21/h1-9,18H,10H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline has a molecular weight of 347.19 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 43676139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).