1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

C12H13BrFN3 — CID 54902511

IUPAC1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1[nH]ncc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFN3/c1-8-10(7-16-17-8)6-15-5-9-4-11(14)2-3-12(9)13/h2-4,7,15H,5-6H2,1H3,(H,16,17)
InChIKeyFOSMETKBNNDJHF-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 54902511) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID54902511
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1[nH]ncc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFN3/c1-8-10(7-16-17-8)6-15-5-9-4-11(14)2-3-12(9)13/h2-4,7,15H,5-6H2,1H3,(H,16,17)
InChIKeyFOSMETKBNNDJHF-UHFFFAOYSA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
1-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 103699779
4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 79768914
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-bromo-3-pyridinyl)methanamine
CID 113454135
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 60961090
1-(2-bromo-5-fluorophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306292
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (CID 54902511) is 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1[nH]ncc1CNCc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is FOSMETKBNNDJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-8-10(7-16-17-8)6-15-5-9-4-11(14)2-3-12(9)13/h2-4,7,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 298.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 54902511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).