1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene

C7H2F5NO2 — CID 164597128

IUPAC1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(F)ccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F5NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H
InChIKeyWKXOEUHNAGYQNX-UHFFFAOYSA-N
MW227.09 g/mol
LogP2.89
Rot. Bonds1

About 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene

1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene (PubChem CID 164597128) has the molecular formula C7H2F5NO2 and a molecular weight of 227.09 g/mol. Its IUPAC name is 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
PubChem CID164597128
Molecular FormulaC7H2F5NO2
Molecular Weight227.09 g/mol
Exact Mass227.00
IUPAC Name1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(F)ccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F5NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H
InChIKeyWKXOEUHNAGYQNX-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

1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene
CID 171013038
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996473
2-bromo-6-chloro-3-nitro-4-(trifluoromethyl)quinoline
CID 22595770
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
5-(difluoromethyl)-3-nitro-4-(trifluoromethyl)pyridin-2-amine
CID 119000759

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene (CID 164597128) is 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene is O=[N+]([O-])c1c(F)ccc(F)c1C(F)(F)F.
What is the InChIKey of 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene?
The InChIKey is WKXOEUHNAGYQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H.
What are the key properties of 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene?
1,4-difluoro-2-nitro-3-(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 1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 164597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).