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

C14H16BrClFN3 — CID 114906523

IUPACN-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1F)c1c(Cl)cnn1CC
InChIInChI=1S/C14H16BrClFN3/c1-3-18-13(10-6-5-9(15)7-12(10)17)14-11(16)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyCLLMQEJOTQOVIT-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.16
Rot. Bonds5

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

N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 114906523) has the molecular formula C14H16BrClFN3 and a molecular weight of 360.66 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
PubChem CID114906523
Molecular FormulaC14H16BrClFN3
Molecular Weight360.66 g/mol
Exact Mass359.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1F)c1c(Cl)cnn1CC
InChIInChI=1S/C14H16BrClFN3/c1-3-18-13(10-6-5-9(15)7-12(10)17)14-11(16)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyCLLMQEJOTQOVIT-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-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651112
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 107953676
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 105040678
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114660511
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 105040627
N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042540
N-[(4-bromo-2-fluorophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302801
N-[(4-chloro-1-ethylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660612
N-[(4-bromo-2-chlorophenyl)-(2,4-difluorophenyl)methyl]ethanamine
CID 43805280
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (CID 114906523) is N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1F)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is CLLMQEJOTQOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3/c1-3-18-13(10-6-5-9(15)7-12(10)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-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
N-[(4-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-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 114906523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).