2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

C16H13BrFN3 — CID 107632988

IUPAC2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(Br)c(NCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C16H13BrFN3/c17-15-7-4-13(18)10-16(15)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2
InChIKeyIIWUVMYDUWHXIH-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.39
Rot. Bonds4

About 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (PubChem CID 107632988) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
PubChem CID107632988
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(Br)c(NCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C16H13BrFN3/c17-15-7-4-13(18)10-16(15)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2
InChIKeyIIWUVMYDUWHXIH-UHFFFAOYSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 63478416
N-[(3-bromo-4-fluorophenyl)methyl]-4-pyrazol-1-ylaniline
CID 43688239
2-fluoro-4-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43230038
2,5-difluoro-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 22205165
2-bromo-N-[[4-(difluoromethyl)phenyl]methyl]-5-fluoroaniline
CID 107632927
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
4-chloro-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-3-amine
CID 83167286
N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 61402147
4-[(2-bromo-5-fluoroanilino)methyl]benzamide
CID 103750683
N-[(3-fluoro-4-methylphenyl)methyl]-4-pyrazol-1-ylaniline
CID 63645199
N-[(4-fluoro-2-methylphenyl)methyl]-4-pyrazol-1-ylaniline
CID 62134405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (CID 107632988) is 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is Fc1ccc(Br)c(NCc2ccc(-n3cccn3)cc2)c1.
What is the InChIKey of 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The InChIKey is IIWUVMYDUWHXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-15-7-4-13(18)10-16(15)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2.
What are the key properties of 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline has a molecular weight of 346.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 107632988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).