1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine

C12H12Cl2FN3 — CID 54897527

IUPAC1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
SMILESCC(NCc1cn[nH]c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-7(16-4-8-5-17-18-6-8)11-9(13)2-3-10(15)12(11)14/h2-3,5-7,16H,4H2,1H3,(H,17,18)
InChIKeyKZWUPUOPADYKPP-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.71
Rot. Bonds4

About 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine

1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine (PubChem CID 54897527) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
PubChem CID54897527
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
SMILESCC(NCc1cn[nH]c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-7(16-4-8-5-17-18-6-8)11-9(13)2-3-10(15)12(11)14/h2-3,5-7,16H,4H2,1H3,(H,17,18)
InChIKeyKZWUPUOPADYKPP-UHFFFAOYSA-N
XLogP3.71
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichloro-3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63001802
1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43545172
methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
1-(4-methylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 61000601
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
1-(2,6-dichloro-3-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786339
1-[4-(2-methylpropyl)phenyl]-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897141
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 60960542
N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 61000273
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 63455463

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine (CID 54897527) is 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine is CC(NCc1cn[nH]c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The InChIKey is KZWUPUOPADYKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-7(16-4-8-5-17-18-6-8)11-9(13)2-3-10(15)12(11)14/h2-3,5-7,16H,4H2,1H3,(H,17,18).
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine?
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine has a molecular weight of 288.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 54897527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).