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

C12H9Cl2F4N3O — CID 18615659

IUPAC5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline
SMILESCOc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N
InChIInChI=1S/C12H9Cl2F4N3O/c1-21-11(12(16,17)18)7(14)9(20-21)6-5(15)3-4(13)10(22-2)8(6)19/h3H,19H2,1-2H3
InChIKeyCRRNXHSUAUIXGV-UHFFFAOYSA-N
MW358.12 g/mol
LogP4.14
Rot. Bonds2

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

5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline (PubChem CID 18615659) has the molecular formula C12H9Cl2F4N3O and a molecular weight of 358.12 g/mol. Its IUPAC name is 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline.

Molecular Properties

Compound Name5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline
PubChem CID18615659
Molecular FormulaC12H9Cl2F4N3O
Molecular Weight358.12 g/mol
Exact Mass357.01
IUPAC Name5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline
SMILESCOc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N
InChIInChI=1S/C12H9Cl2F4N3O/c1-21-11(12(16,17)18)7(14)9(20-21)6-5(15)3-4(13)10(22-2)8(6)19/h3H,19H2,1-2H3
InChIKeyCRRNXHSUAUIXGV-UHFFFAOYSA-N
XLogP4.14
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline?
The IUPAC name of 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline (CID 18615659) is 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline.
What is the SMILES notation for 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline?
The canonical SMILES for 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline is COc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N.
What is the InChIKey of 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline?
The InChIKey is CRRNXHSUAUIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F4N3O/c1-21-11(12(16,17)18)7(14)9(20-21)6-5(15)3-4(13)10(22-2)8(6)19/h3H,19H2,1-2H3.
What are the key properties of 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline?
5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline has a molecular weight of 358.12 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluoro-6-methoxyaniline is sourced from PubChem (CID 18615659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).