1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene

C8H3ClF5NO2 — CID 171006784

IUPAC1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO2/c9-5-2-6(15(16)17)4(8(12,13)14)1-3(5)7(10)11/h1-2,7H
InChIKeyPCPRJLPNXIJEFT-UHFFFAOYSA-N
MW275.56 g/mol
LogP4.20
Rot. Bonds2

About 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene

1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene (PubChem CID 171006784) has the molecular formula C8H3ClF5NO2 and a molecular weight of 275.56 g/mol. Its IUPAC name is 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
PubChem CID171006784
Molecular FormulaC8H3ClF5NO2
Molecular Weight275.56 g/mol
Exact Mass274.98
IUPAC Name1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO2/c9-5-2-6(15(16)17)4(8(12,13)14)1-3(5)7(10)11/h1-2,7H
InChIKeyPCPRJLPNXIJEFT-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.56
LogP ≤ 54.20
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-chloro-2-(difluoromethyl)-5-nitro-4-(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

4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
3-(difluoromethyl)-2-iodo-6-nitro-5-(trifluoromethyl)pyridine
CID 133101197
5-(difluoromethyl)-6-nitro-3-(trifluoromethyl)pyridin-2-amine
CID 119012824
3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
CID 19746761
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene (CID 171006784) is 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(Cl)c(C(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene?
The InChIKey is PCPRJLPNXIJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO2/c9-5-2-6(15(16)17)4(8(12,13)14)1-3(5)7(10)11/h1-2,7H.
What are the key properties of 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene?
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene has a molecular weight of 275.56 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171006784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).