1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene

C13H7ClF3NO3 — CID 134626016

IUPAC1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H7ClF3NO3/c14-11-6-2-5-10(12(11)18(19)20)8-3-1-4-9(7-8)21-13(15,16)17/h1-7H
InChIKeyLRRPFJAZXHDDSV-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.81
Rot. Bonds3

About 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene

1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 134626016) has the molecular formula C13H7ClF3NO3 and a molecular weight of 317.65 g/mol. Its IUPAC name is 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID134626016
Molecular FormulaC13H7ClF3NO3
Molecular Weight317.65 g/mol
Exact Mass317.01
IUPAC Name1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H7ClF3NO3/c14-11-6-2-5-10(12(11)18(19)20)8-3-1-4-9(7-8)21-13(15,16)17/h1-7H
InChIKeyLRRPFJAZXHDDSV-UHFFFAOYSA-N
XLogP4.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.81
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 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene (CID 134626016) is 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1c(Cl)cccc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is LRRPFJAZXHDDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3/c14-11-6-2-5-10(12(11)18(19)20)8-3-1-4-9(7-8)21-13(15,16)17/h1-7H.
What are the key properties of 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene?
1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 317.65 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-3-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134626016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).