N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C13H15ClFN3 — CID 103897855

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)6-5-16-8-11-3-2-4-12(15)13(11)14/h2-4,7,9,16H,5-6,8H2,1H3
InChIKeyQAFZPQHMBAKJPF-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.77
Rot. Bonds5

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

N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 103897855) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID103897855
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)6-5-16-8-11-3-2-4-12(15)13(11)14/h2-4,7,9,16H,5-6,8H2,1H3
InChIKeyQAFZPQHMBAKJPF-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 105352551
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 112652010
2-(4-methylpyrazol-1-yl)-N-[(2-pyridin-3-yloxyphenyl)methyl]ethanamine
CID 56780251
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649568
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127608

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 103897855) is N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is Cc1cnn(CCNCc2cccc(F)c2Cl)c1.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is QAFZPQHMBAKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)6-5-16-8-11-3-2-4-12(15)13(11)14/h2-4,7,9,16H,5-6,8H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 103897855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).