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

C12H6ClF5N2O — CID 76851699

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
SMILESNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(F)c1F
InChIInChI=1S/C12H6ClF5N2O/c13-6-3-5(12(16,17)18)4-20-11(6)21-8-2-1-7(19)9(14)10(8)15/h1-4H,19H2
InChIKeyKQDNCLHJTUMVCF-UHFFFAOYSA-N
MW324.64 g/mol
LogP4.41
Rot. Bonds2

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline (PubChem CID 76851699) has the molecular formula C12H6ClF5N2O and a molecular weight of 324.64 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
PubChem CID76851699
Molecular FormulaC12H6ClF5N2O
Molecular Weight324.64 g/mol
Exact Mass324.01
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
SMILESNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(F)c1F
InChIInChI=1S/C12H6ClF5N2O/c13-6-3-5(12(16,17)18)4-20-11(6)21-8-2-1-7(19)9(14)10(8)15/h1-4H,19H2
InChIKeyKQDNCLHJTUMVCF-UHFFFAOYSA-N
XLogP4.41
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 54.41
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]-2,3-difluoroaniline?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline (CID 76851699) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline is Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(F)c1F.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline?
The InChIKey is KQDNCLHJTUMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF5N2O/c13-6-3-5(12(16,17)18)4-20-11(6)21-8-2-1-7(19)9(14)10(8)15/h1-4H,19H2.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline has a molecular weight of 324.64 g/mol, XLogP of 4.41, 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]-2,3-difluoroaniline is sourced from PubChem (CID 76851699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).