4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline

C15H13Cl2F3N2O — CID 23403738

IUPAC4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline
SMILESCOC(c1cc(Cl)ccc1N)(c1ccnc(C)c1Cl)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-8-13(17)10(5-6-22-8)14(23-2,15(18,19)20)11-7-9(16)3-4-12(11)21/h3-7H,21H2,1-2H3
InChIKeyOYEIOLOWTWRTNK-UHFFFAOYSA-N
MW365.18 g/mol
LogP4.73
Rot. Bonds3

About 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline

4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline (PubChem CID 23403738) has the molecular formula C15H13Cl2F3N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline
PubChem CID23403738
Molecular FormulaC15H13Cl2F3N2O
Molecular Weight365.18 g/mol
Exact Mass364.04
IUPAC Name4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline
SMILESCOC(c1cc(Cl)ccc1N)(c1ccnc(C)c1Cl)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-8-13(17)10(5-6-22-8)14(23-2,15(18,19)20)11-7-9(16)3-4-12(11)21/h3-7H,21H2,1-2H3
InChIKeyOYEIOLOWTWRTNK-UHFFFAOYSA-N
XLogP4.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.73
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 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline?
The IUPAC name of 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline (CID 23403738) is 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline.
What is the SMILES notation for 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline?
The canonical SMILES for 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline is COC(c1cc(Cl)ccc1N)(c1ccnc(C)c1Cl)C(F)(F)F.
What is the InChIKey of 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline?
The InChIKey is OYEIOLOWTWRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O/c1-8-13(17)10(5-6-22-8)14(23-2,15(18,19)20)11-7-9(16)3-4-12(11)21/h3-7H,21H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline?
4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline has a molecular weight of 365.18 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline is sourced from PubChem (CID 23403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).