N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C13H15ClFN3 — CID 113442257

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-18-11(5-7-17-18)4-6-16-9-10-2-3-13(15)12(14)8-10/h2-3,5,7-8,16H,4,6,9H2,1H3
InChIKeyGAIOHKWENLIUER-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.54
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 113442257) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID113442257
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-18-11(5-7-17-18)4-6-16-9-10-2-3-13(15)12(14)8-10/h2-3,5,7-8,16H,4,6,9H2,1H3
InChIKeyGAIOHKWENLIUER-UHFFFAOYSA-N
XLogP2.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694451
N-[(3-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694342
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694435
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 113442257) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is GAIOHKWENLIUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-18-11(5-7-17-18)4-6-16-9-10-2-3-13(15)12(14)8-10/h2-3,5,7-8,16H,4,6,9H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 113442257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).