1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C14H17BrFN3 — CID 103778176

IUPAC1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-10(13-4-3-12(16)7-14(13)15)17-6-5-11-8-18-19(2)9-11/h3-4,7-10,17H,5-6H2,1-2H3
InChIKeyMJSHUWPNWVOEHL-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.21
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 103778176) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID103778176
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-10(13-4-3-12(16)7-14(13)15)17-6-5-11-8-18-19(2)9-11/h3-4,7-10,17H,5-6H2,1-2H3
InChIKeyMJSHUWPNWVOEHL-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
1-(2-bromo-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780374
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
1-(2-bromo-4-fluorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 103901299
1-(3-fluoro-4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682464
5-methoxy-2-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenol
CID 80682269
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682865
1-(2-methoxy-5-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682010
1-(2-bromo-4-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259760
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80682342

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 103778176) is 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is CC(NCCc1cnn(C)c1)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is MJSHUWPNWVOEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-10(13-4-3-12(16)7-14(13)15)17-6-5-11-8-18-19(2)9-11/h3-4,7-10,17H,5-6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 326.21 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 103778176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).