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

C8H4F5NO2 — CID 46311752

IUPAC2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)5-3-4(8(11,12)13)1-2-6(5)14(15)16/h1-3,7H
InChIKeyAKVIHSGUGUQDEN-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.55
Rot. Bonds2

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

2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene (PubChem CID 46311752) has the molecular formula C8H4F5NO2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
PubChem CID46311752
Molecular FormulaC8H4F5NO2
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Name2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)5-3-4(8(11,12)13)1-2-6(5)14(15)16/h1-3,7H
InChIKeyAKVIHSGUGUQDEN-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'}

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Related Compounds

2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
CID 42645198
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene (CID 46311752) is 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(C(F)(F)F)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene?
The InChIKey is AKVIHSGUGUQDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-7(10)5-3-4(8(11,12)13)1-2-6(5)14(15)16/h1-3,7H.
What are the key properties of 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene?
2-(difluoromethyl)-1-nitro-4-(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 2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 46311752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).