2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C17H12Cl2F3N3 — CID 91021780

IUPAC2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccccc1C(Nc1ccc(Cl)cc1Cl)c1cn[nH]c1
InChIInChI=1S/C17H12Cl2F3N3/c18-11-5-6-15(14(19)7-11)25-16(10-8-23-24-9-10)12-3-1-2-4-13(12)17(20,21)22/h1-9,16,25H,(H,23,24)
InChIKeyIYNALLLIJHNMAX-UHFFFAOYSA-N
MW386.20 g/mol
LogP5.94
Rot. Bonds4

About 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 91021780) has the molecular formula C17H12Cl2F3N3 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID91021780
Molecular FormulaC17H12Cl2F3N3
Molecular Weight386.20 g/mol
Exact Mass385.04
IUPAC Name2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccccc1C(Nc1ccc(Cl)cc1Cl)c1cn[nH]c1
InChIInChI=1S/C17H12Cl2F3N3/c18-11-5-6-15(14(19)7-11)25-16(10-8-23-24-9-10)12-3-1-2-4-13(12)17(20,21)22/h1-9,16,25H,(H,23,24)
InChIKeyIYNALLLIJHNMAX-UHFFFAOYSA-N
XLogP5.94
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.20
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 91021780) is 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccccc1C(Nc1ccc(Cl)cc1Cl)c1cn[nH]c1.
What is the InChIKey of 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is IYNALLLIJHNMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3/c18-11-5-6-15(14(19)7-11)25-16(10-8-23-24-9-10)12-3-1-2-4-13(12)17(20,21)22/h1-9,16,25H,(H,23,24).
What are the key properties of 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 386.20 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 91021780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).