4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline

C13H10ClF3N2O — CID 12817739

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline
SMILESCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1N
InChIInChI=1S/C13H10ClF3N2O/c1-7-4-9(2-3-11(7)18)20-12-10(14)5-8(6-19-12)13(15,16)17/h2-6H,18H2,1H3
InChIKeyOEDLBCGWDTVQAO-UHFFFAOYSA-N
MW302.68 g/mol
LogP4.44
Rot. Bonds2

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline (PubChem CID 12817739) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline
PubChem CID12817739
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline
SMILESCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1N
InChIInChI=1S/C13H10ClF3N2O/c1-7-4-9(2-3-11(7)18)20-12-10(14)5-8(6-19-12)13(15,16)17/h2-6H,18H2,1H3
InChIKeyOEDLBCGWDTVQAO-UHFFFAOYSA-N
XLogP4.44
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 54.44
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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline (CID 12817739) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline is Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1N.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline?
The InChIKey is OEDLBCGWDTVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c1-7-4-9(2-3-11(7)18)20-12-10(14)5-8(6-19-12)13(15,16)17/h2-6H,18H2,1H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline has a molecular weight of 302.68 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylaniline is sourced from PubChem (CID 12817739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).