2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

C12H12Cl2FN3 — CID 83076309

IUPAC2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C
InChIInChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3
InChIKeyACGHCOCMPBGCCW-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.79
Rot. Bonds3

About 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 83076309) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
PubChem CID83076309
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C
InChIInChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3
InChIKeyACGHCOCMPBGCCW-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (CID 83076309) is 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is Cc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C.
What is the InChIKey of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is ACGHCOCMPBGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3.
What are the key properties of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 288.15 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 83076309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).