5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol

C13H7ClF3NO4 — CID 619791

IUPAC5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1O
InChIInChI=1S/C13H7ClF3NO4/c14-9-3-1-7(13(15,16)17)5-12(9)22-8-2-4-10(18(20)21)11(19)6-8/h1-6,19H
InChIKeyLAQHVVDEDALXRE-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.76
Rot. Bonds3

About 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol

5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol (PubChem CID 619791) has the molecular formula C13H7ClF3NO4 and a molecular weight of 333.65 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol
PubChem CID619791
Molecular FormulaC13H7ClF3NO4
Molecular Weight333.65 g/mol
Exact Mass333.00
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1O
InChIInChI=1S/C13H7ClF3NO4/c14-9-3-1-7(13(15,16)17)5-12(9)22-8-2-4-10(18(20)21)11(19)6-8/h1-6,19H
InChIKeyLAQHVVDEDALXRE-UHFFFAOYSA-N
XLogP4.76
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol (CID 619791) is 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol is O=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1O.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol?
The InChIKey is LAQHVVDEDALXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO4/c14-9-3-1-7(13(15,16)17)5-12(9)22-8-2-4-10(18(20)21)11(19)6-8/h1-6,19H.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol?
5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol has a molecular weight of 333.65 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrophenol is sourced from PubChem (CID 619791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).