N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

C13H14BrF2N3 — CID 106942577

IUPACN-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2N3/c1-3-17-13(10-6-7-19(2)18-10)11-9(15)5-4-8(14)12(11)16/h4-7,13,17H,3H2,1-2H3
InChIKeyRPBRDKWLNPIZNP-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.16
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 106942577) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID106942577
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2N3/c1-3-17-13(10-6-7-19(2)18-10)11-9(15)5-4-8(14)12(11)16/h4-7,13,17H,3H2,1-2H3
InChIKeyRPBRDKWLNPIZNP-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
N-[(3-bromo-2,6-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 106942502
N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 106944465
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(1-methylpyrazol-3-yl)ethanamine
CID 65200283
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-bromofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200330

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 106942577) is N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccn(C)n1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is RPBRDKWLNPIZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-3-17-13(10-6-7-19(2)18-10)11-9(15)5-4-8(14)12(11)16/h4-7,13,17H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 330.18 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 106942577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).