1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene

C13H7ClF3NO3 — CID 134629842

IUPAC1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(Cl)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H7ClF3NO3/c14-10-4-9(5-11(7-10)18(19)20)8-2-1-3-12(6-8)21-13(15,16)17/h1-7H
InChIKeyQBDIPIIJCGPBLM-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.81
Rot. Bonds3

About 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene

1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 134629842) has the molecular formula C13H7ClF3NO3 and a molecular weight of 317.65 g/mol. Its IUPAC name is 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID134629842
Molecular FormulaC13H7ClF3NO3
Molecular Weight317.65 g/mol
Exact Mass317.01
IUPAC Name1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(Cl)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H7ClF3NO3/c14-10-4-9(5-11(7-10)18(19)20)8-2-1-3-12(6-8)21-13(15,16)17/h1-7H
InChIKeyQBDIPIIJCGPBLM-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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Related Compounds

2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 71415579
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 134620874
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
CID 22079268
1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 118994485
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
2-chloro-4-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 134626076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene (CID 134629842) is 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1cc(Cl)cc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is QBDIPIIJCGPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3/c14-10-4-9(5-11(7-10)18(19)20)8-2-1-3-12(6-8)21-13(15,16)17/h1-7H.
What are the key properties of 1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene?
1-chloro-3-nitro-5-[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-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134629842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).