N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine

C14H17BrFN3 — CID 114887322

IUPACN-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(CC)c1)c1c(F)cccc1Br
InChIInChI=1S/C14H17BrFN3/c1-3-17-14(10-8-18-19(4-2)9-10)13-11(15)6-5-7-12(13)16/h5-9,14,17H,3-4H2,1-2H3
InChIKeyXESCYRGZFWUIRK-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.50
Rot. Bonds5

About N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine

N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 114887322) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
PubChem CID114887322
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(CC)c1)c1c(F)cccc1Br
InChIInChI=1S/C14H17BrFN3/c1-3-17-14(10-8-18-19(4-2)9-10)13-11(15)6-5-7-12(13)16/h5-9,14,17H,3-4H2,1-2H3
InChIKeyXESCYRGZFWUIRK-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(2-bromo-5-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815982
N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115815847
N-[(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 114558922
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114269044
N-[(2,4-dibromophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107945249
N-[(2-bromo-6-fluorophenyl)-(3-propylphenyl)methyl]ethanamine
CID 114887151
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204
N-[(2-bromo-6-fluorophenyl)-(5-ethoxy-3-pyridinyl)methyl]ethanamine
CID 114887267
N-[(2-bromo-5-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815855
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine (CID 114887322) is N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(CC)c1)c1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is XESCYRGZFWUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-17-14(10-8-18-19(4-2)9-10)13-11(15)6-5-7-12(13)16/h5-9,14,17H,3-4H2,1-2H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine?
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 326.21 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114887322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).