2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene

C8H5ClF3NO3 — CID 118799998

IUPAC2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5ClF3NO3/c1-4-2-5(13(14)15)7(9)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyLYVVJXYNWISRFW-UHFFFAOYSA-N
MW255.58 g/mol
LogP3.46
Rot. Bonds2

About 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene

2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene (PubChem CID 118799998) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
PubChem CID118799998
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5ClF3NO3/c1-4-2-5(13(14)15)7(9)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyLYVVJXYNWISRFW-UHFFFAOYSA-N
XLogP3.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)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-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
CID 134629875
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
1,2,3-trichloro-4-[3-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 118818582
1,5-dimethyl-2,3-bis(trifluoromethoxy)benzene
CID 59592266
2-chloro-6-(difluoromethyl)-3-nitro-5-(trifluoromethoxy)pyridine
CID 119016049
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene (CID 118799998) is 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene is Cc1cc(OC(F)(F)F)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is LYVVJXYNWISRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-4-2-5(13(14)15)7(9)6(3-4)16-8(10,11)12/h2-3H,1H3.
What are the key properties of 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene?
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene has a molecular weight of 255.58 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 118799998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).