4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene

C14H9ClF3NO3 — CID 70505112

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3NO3/c1-22-13-6-8(2-5-12(13)19(20)21)10-4-3-9(7-11(10)15)14(16,17)18/h2-7H,1H3
InChIKeyNXUXXDBGGBXIME-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.94
Rot. Bonds3

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene

4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene (PubChem CID 70505112) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene
PubChem CID70505112
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3NO3/c1-22-13-6-8(2-5-12(13)19(20)21)10-4-3-9(7-11(10)15)14(16,17)18/h2-7H,1H3
InChIKeyNXUXXDBGGBXIME-UHFFFAOYSA-N
XLogP4.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene (CID 70505112) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene is COc1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene?
The InChIKey is NXUXXDBGGBXIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c1-22-13-6-8(2-5-12(13)19(20)21)10-4-3-9(7-11(10)15)14(16,17)18/h2-7H,1H3.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene?
4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene has a molecular weight of 331.68 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene is sourced from PubChem (CID 70505112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).