2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline

C13H13ClF3N3 — CID 58370570

IUPAC2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Cl)c1N
InChIInChI=1S/C13H13ClF3N3/c1-7-3-9(5-10(14)12(7)18)6-20-8(2)4-11(19-20)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyMJCUHIDJJMUBEJ-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.80
Rot. Bonds2

About 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline

2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline (PubChem CID 58370570) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
PubChem CID58370570
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Cl)c1N
InChIInChI=1S/C13H13ClF3N3/c1-7-3-9(5-10(14)12(7)18)6-20-8(2)4-11(19-20)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyMJCUHIDJJMUBEJ-UHFFFAOYSA-N
XLogP3.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The IUPAC name of 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline (CID 58370570) is 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline is Cc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Cl)c1N.
What is the InChIKey of 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The InChIKey is MJCUHIDJJMUBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-7-3-9(5-10(14)12(7)18)6-20-8(2)4-11(19-20)13(15,16)17/h3-5H,6,18H2,1-2H3.
What are the key properties of 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline has a molecular weight of 303.72 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 58370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).