1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene

C7H2F5NO2 — CID 57432868

IUPAC1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C7H2F5NO2/c8-4-1-3(13(14)15)2-5(9)6(4)7(10,11)12/h1-2H
InChIKeyDNMOSHKONPLIAK-UHFFFAOYSA-N
MW227.09 g/mol
LogP2.89
Rot. Bonds1

About 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene

1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene (PubChem CID 57432868) has the molecular formula C7H2F5NO2 and a molecular weight of 227.09 g/mol. Its IUPAC name is 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
PubChem CID57432868
Molecular FormulaC7H2F5NO2
Molecular Weight227.09 g/mol
Exact Mass227.00
IUPAC Name1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C7H2F5NO2/c8-4-1-3(13(14)15)2-5(9)6(4)7(10,11)12/h1-2H
InChIKeyDNMOSHKONPLIAK-UHFFFAOYSA-N
XLogP2.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
CID 118622713
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene
CID 175410765
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
2-fluoro-4-nitro-6-sulfanylbenzonitrile
CID 171011516
2-fluoro-6-iodo-4-nitrophenol
CID 104506154

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene (CID 57432868) is 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene?
The InChIKey is DNMOSHKONPLIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5NO2/c8-4-1-3(13(14)15)2-5(9)6(4)7(10,11)12/h1-2H.
What are the key properties of 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene?
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene has a molecular weight of 227.09 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 57432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).