1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C14H17BrFN3 — CID 112668618

IUPAC1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFN3/c1-9-11(8-19(3)18-9)7-17-10(2)13-6-12(15)4-5-14(13)16/h4-6,8,10,17H,7H2,1-3H3
InChIKeyYATJQRFVBHWLAJ-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.48
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 112668618) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID112668618
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFN3/c1-9-11(8-19(3)18-9)7-17-10(2)13-6-12(15)4-5-14(13)16/h4-6,8,10,17H,7H2,1-3H3
InChIKeyYATJQRFVBHWLAJ-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 83088989
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-(5-bromo-2-fluorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81301866
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103932643
1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 114082787
1-(3,4-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-1-ol
CID 109482192
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 83089241
1-(5-bromo-2-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106370032
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115768061

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 112668618) is 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1nn(C)cc1CNC(C)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is YATJQRFVBHWLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-9-11(8-19(3)18-9)7-17-10(2)13-6-12(15)4-5-14(13)16/h4-6,8,10,17H,7H2,1-3H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 326.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 112668618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).