1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene

C7H2ClF4NO3 — CID 19821773

IUPAC1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C7H2ClF4NO3/c8-4-1-3(16-7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
InChIKeyMYNPDCSOSOERLZ-UHFFFAOYSA-N
MW259.54 g/mol
LogP3.29
Rot. Bonds2

About 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene

1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene (PubChem CID 19821773) has the molecular formula C7H2ClF4NO3 and a molecular weight of 259.54 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
PubChem CID19821773
Molecular FormulaC7H2ClF4NO3
Molecular Weight259.54 g/mol
Exact Mass258.97
IUPAC Name1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C7H2ClF4NO3/c8-4-1-3(16-7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
InChIKeyMYNPDCSOSOERLZ-UHFFFAOYSA-N
XLogP3.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.54
LogP ≤ 53.29
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

1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 134621005
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline
CID 158076009
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
8-nitro-6-(trifluoromethoxy)-1H-quinolin-2-one
CID 86669755
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene (CID 19821773) is 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene is O=[N+]([O-])c1cc(OC(F)(F)F)cc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene?
The InChIKey is MYNPDCSOSOERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF4NO3/c8-4-1-3(16-7(10,11)12)2-5(6(4)9)13(14)15/h1-2H.
What are the key properties of 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene?
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene has a molecular weight of 259.54 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 19821773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).