2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

C14H10Cl2FN3S — CID 83078504

IUPAC2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Cl)c1
InChIInChI=1S/C14H10Cl2FN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyCKULNWBGOFWGAB-UHFFFAOYSA-N
MW342.23 g/mol
LogP5.20
Rot. Bonds4

About 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 83078504) has the molecular formula C14H10Cl2FN3S and a molecular weight of 342.23 g/mol. Its IUPAC name is 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID83078504
Molecular FormulaC14H10Cl2FN3S
Molecular Weight342.23 g/mol
Exact Mass341.00
IUPAC Name2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Cl)c1
InChIInChI=1S/C14H10Cl2FN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyCKULNWBGOFWGAB-UHFFFAOYSA-N
XLogP5.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (CID 83078504) is 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is Fc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is CKULNWBGOFWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20).
What are the key properties of 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 342.23 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 83078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).