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

C12H8ClF3N2O — CID 2764116

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C12H8ClF3N2O/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2
InChIKeyNCHHJZDBVKYIDQ-UHFFFAOYSA-N
MW288.66 g/mol
LogP4.13
Rot. Bonds2

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (PubChem CID 2764116) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
PubChem CID2764116
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C12H8ClF3N2O/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2
InChIKeyNCHHJZDBVKYIDQ-UHFFFAOYSA-N
XLogP4.13
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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]aniline?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (CID 2764116) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The InChIKey is NCHHJZDBVKYIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]aniline has a molecular weight of 288.66 g/mol, XLogP of 4.13, 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]aniline is sourced from PubChem (CID 2764116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).