1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene

C10H9ClF3NO3 — CID 54294573

IUPAC1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(C)c(OC(F)(F)F)c([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C10H9ClF3NO3/c1-4-5(2)9(18-10(12,13)14)8(15(16)17)6(3)7(4)11/h1-3H3
InChIKeyRZWRSGPKFBBVRX-UHFFFAOYSA-N
MW283.63 g/mol
LogP4.07
Rot. Bonds2

About 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene

1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene (PubChem CID 54294573) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
PubChem CID54294573
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(C)c(OC(F)(F)F)c([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C10H9ClF3NO3/c1-4-5(2)9(18-10(12,13)14)8(15(16)17)6(3)7(4)11/h1-3H3
InChIKeyRZWRSGPKFBBVRX-UHFFFAOYSA-N
XLogP4.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 54.07
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-2,3,6-trimethyl-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

Related Compounds

3-Chloro-2,4,5-trimethyl-6-(trifluoromethoxy)aniline
CID 54008381
1-Chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54561950
4-Chloro-2,3,5-trimethyl-6-nitrophenol
CID 42625527
5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran
CID 10978052
4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine
CID 121446344
1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 138545435
1-Chloro-4-methoxy-2,3,5-trimethyl-6-nitrobenzene
CID 10609471
5-Chloro-2-methoxy-3,4,6-trimethylaniline
CID 116963021
1-Chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene
CID 163353569

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene (CID 54294573) is 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene is Cc1c(C)c(OC(F)(F)F)c([N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene?
The InChIKey is RZWRSGPKFBBVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c1-4-5(2)9(18-10(12,13)14)8(15(16)17)6(3)7(4)11/h1-3H3.
What are the key properties of 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene?
1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene has a molecular weight of 283.63 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 54294573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).