1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

C14H16BrF2N3 — CID 107539079

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)c2ccc(F)c(F)c2Br)cn1
InChIInChI=1S/C14H16BrF2N3/c1-3-20-8-9(7-19-20)6-12(18-2)10-4-5-11(16)14(17)13(10)15/h4-5,7-8,12,18H,3,6H2,1-2H3
InChIKeyXFCSCMXUVUYRRP-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.45
Rot. Bonds5

About 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (PubChem CID 107539079) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
PubChem CID107539079
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)c2ccc(F)c(F)c2Br)cn1
InChIInChI=1S/C14H16BrF2N3/c1-3-20-8-9(7-19-20)6-12(18-2)10-4-5-11(16)14(17)13(10)15/h4-5,7-8,12,18H,3,6H2,1-2H3
InChIKeyXFCSCMXUVUYRRP-UHFFFAOYSA-N
XLogP3.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 115822078
2-(1-ethylpyrazol-4-yl)-1-(4-fluorophenyl)-N-methylethanamine
CID 55041100
1-(2-bromo-3,4-difluorophenyl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 107539014
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
1-(3,4-difluorophenyl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
CID 115822649
1-(4-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 115822526
2-(1-ethylpyrazol-4-yl)-N-methyl-1-thiophen-2-ylethanamine
CID 62127681
1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 107539084
[1-(2,4-dichlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291296
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
1-(4-bromo-2,6-difluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 115780560
1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 107953993

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (CID 107539079) is 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is CCn1cc(CC(NC)c2ccc(F)c(F)c2Br)cn1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The InChIKey is XFCSCMXUVUYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-3-20-8-9(7-19-20)6-12(18-2)10-4-5-11(16)14(17)13(10)15/h4-5,7-8,12,18H,3,6H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine has a molecular weight of 344.20 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 107539079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).