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

C14H16BrClFN3 — CID 107953676

IUPACN-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)c1c(Cl)cnn1CC
InChIInChI=1S/C14H16BrClFN3/c1-3-18-13(9-6-5-7-10(15)12(9)17)14-11(16)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyHRSAZMQUUWXUTJ-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.16
Rot. Bonds5

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

N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 107953676) has the molecular formula C14H16BrClFN3 and a molecular weight of 360.66 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
PubChem CID107953676
Molecular FormulaC14H16BrClFN3
Molecular Weight360.66 g/mol
Exact Mass359.02
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)c1c(Cl)cnn1CC
InChIInChI=1S/C14H16BrClFN3/c1-3-18-13(9-6-5-7-10(15)12(9)17)14-11(16)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyHRSAZMQUUWXUTJ-UHFFFAOYSA-N
XLogP4.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
1-(3-bromo-2-chlorophenyl)-1-(4-chloro-1-ethylpyrazol-5-yl)-N-methylmethanamine
CID 105040798
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114653033
N-[(3-bromo-2-chlorophenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105046639
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(3-bromo-2-fluorophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 106647833
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651112
N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
CID 106647758
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 107953661
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-6-methoxyphenyl)methyl]ethanamine
CID 114658521

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (CID 107953676) is N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is CCNC(c1cccc(Br)c1F)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is HRSAZMQUUWXUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3/c1-3-18-13(9-6-5-7-10(15)12(9)17)14-11(16)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 360.66 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 107953676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).