1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene

C8H3BrF5NO2 — CID 171002759

IUPAC1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Br)cc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C8H3BrF5NO2/c9-5-2-3(8(12,13)14)1-4(7(10)11)6(5)15(16)17/h1-2,7H
InChIKeyQLHUWVAKEHXIGE-UHFFFAOYSA-N
MW320.01 g/mol
LogP4.31
Rot. Bonds2

About 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene

1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene (PubChem CID 171002759) has the molecular formula C8H3BrF5NO2 and a molecular weight of 320.01 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
PubChem CID171002759
Molecular FormulaC8H3BrF5NO2
Molecular Weight320.01 g/mol
Exact Mass318.93
IUPAC Name1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Br)cc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C8H3BrF5NO2/c9-5-2-3(8(12,13)14)1-4(7(10)11)6(5)15(16)17/h1-2,7H
InChIKeyQLHUWVAKEHXIGE-UHFFFAOYSA-N
XLogP4.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.01
LogP ≤ 54.31
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 1-bromo-3-(difluoromethyl)-2-nitro-5-(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

3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
4-bromo-2-(difluoromethyl)-3-nitro-6-(trifluoromethoxy)pyridine
CID 118816776
2-chloro-4-(difluoromethyl)-3-nitro-6-(trifluoromethyl)pyridine
CID 118993647
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
6-bromo-4-(difluoromethyl)-2-iodo-3-nitropyridine
CID 130110786
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
5-(difluoromethyl)-3-nitro-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133103318
5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene
CID 171004954
6-bromo-2-(bromomethyl)-4-(difluoromethyl)-3-nitropyridine
CID 130069737

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene (CID 171002759) is 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1c(Br)cc(C(F)(F)F)cc1C(F)F.
What is the InChIKey of 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene?
The InChIKey is QLHUWVAKEHXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF5NO2/c9-5-2-3(8(12,13)14)1-4(7(10)11)6(5)15(16)17/h1-2,7H.
What are the key properties of 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene?
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene has a molecular weight of 320.01 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 171002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).