4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene

C8H4F5NO2 — CID 46311754

IUPAC4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H
InChIKeyYPHBOEMDFUVWOM-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.55
Rot. Bonds2

About 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene

4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene (PubChem CID 46311754) has the molecular formula C8H4F5NO2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
PubChem CID46311754
Molecular FormulaC8H4F5NO2
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Name4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H
InChIKeyYPHBOEMDFUVWOM-UHFFFAOYSA-N
XLogP3.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.55
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'}

Analyze 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-nitro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818801
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
4-(difluoromethyl)-2-iodo-1-nitrobenzene
CID 118823927
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene (CID 46311754) is 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)F)ccc1C(F)(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene?
The InChIKey is YPHBOEMDFUVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-7(10)4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H.
What are the key properties of 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene?
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene has a molecular weight of 241.12 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 46311754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).