1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

C13H15BrFN3 — CID 61068725

IUPAC1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3/c1-8-12(9(2)18-17-8)7-16-6-10-5-11(14)3-4-13(10)15/h3-5,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBIHJFZWBIDRQY-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.22
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 61068725) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID61068725
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3/c1-8-12(9(2)18-17-8)7-16-6-10-5-11(14)3-4-13(10)15/h3-5,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBIHJFZWBIDRQY-UHFFFAOYSA-N
XLogP3.22
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 63453864
N-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61300828
1-(5-bromo-2-fluorophenyl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 55193888
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681351
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
1-(5-bromothiophen-2-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 61012711
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 12978503

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (CID 61068725) is 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1n[nH]c(C)c1CNCc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is OBIHJFZWBIDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-8-12(9(2)18-17-8)7-16-6-10-5-11(14)3-4-13(10)15/h3-5,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 312.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 61068725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).