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

C8H5ClF3NO2 — CID 13489933

IUPAC2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF3NO2/c1-4-2-5(13(14)15)3-6(7(4)9)8(10,11)12/h2-3H,1H3
InChIKeyPLJKHCARWCTSAY-UHFFFAOYSA-N
MW239.58 g/mol
LogP3.58
Rot. Bonds1

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

2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene (PubChem CID 13489933) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
PubChem CID13489933
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF3NO2/c1-4-2-5(13(14)15)3-6(7(4)9)8(10,11)12/h2-3H,1H3
InChIKeyPLJKHCARWCTSAY-UHFFFAOYSA-N
XLogP3.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 53.58
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-chloro-3-methyl-5-nitrophenol
CID 119016327
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
CID 58543591
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
2-chloro-3-methyl-5-nitrobenzenesulfinic acid
CID 165455387
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene (CID 13489933) is 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene is Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene?
The InChIKey is PLJKHCARWCTSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-4-2-5(13(14)15)3-6(7(4)9)8(10,11)12/h2-3H,1H3.
What are the key properties of 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene?
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene has a molecular weight of 239.58 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 13489933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).