1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene

C9H7ClF3NO3 — CID 54561950

IUPAC1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(Cl)cc([N+](=O)[O-])c(OC(F)(F)F)c1C
InChIInChI=1S/C9H7ClF3NO3/c1-4-5(2)8(17-9(11,12)13)7(14(15)16)3-6(4)10/h3H,1-2H3
InChIKeyZREFKGGQCAYNKY-UHFFFAOYSA-N
MW269.61 g/mol
LogP3.76
Rot. Bonds2

About 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene

1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene (PubChem CID 54561950) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
PubChem CID54561950
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(Cl)cc([N+](=O)[O-])c(OC(F)(F)F)c1C
InChIInChI=1S/C9H7ClF3NO3/c1-4-5(2)8(17-9(11,12)13)7(14(15)16)3-6(4)10/h3H,1-2H3
InChIKeyZREFKGGQCAYNKY-UHFFFAOYSA-N
XLogP3.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 53.76
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 1-chloro-2,3-dimethyl-5-nitro-4-(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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene (CID 54561950) is 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene is Cc1c(Cl)cc([N+](=O)[O-])c(OC(F)(F)F)c1C.
What is the InChIKey of 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The InChIKey is ZREFKGGQCAYNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-4-5(2)8(17-9(11,12)13)7(14(15)16)3-6(4)10/h3H,1-2H3.
What are the key properties of 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene?
1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene has a molecular weight of 269.61 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 54561950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).