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

C8H5ClF3NO3 — CID 134629875

IUPAC1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
SMILESCc1cc(Cl)c([N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NO3/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyURTLHYMDDJYEIR-UHFFFAOYSA-N
MW255.58 g/mol
LogP3.46
Rot. Bonds2

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

1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene (PubChem CID 134629875) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
PubChem CID134629875
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
SMILESCc1cc(Cl)c([N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NO3/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyURTLHYMDDJYEIR-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'}

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Related Compounds

1,5-dichloro-2-nitro-3-(trifluoromethoxy)benzene
CID 118852875
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
6-(chloromethyl)-2-iodo-3-nitro-4-(trifluoromethoxy)pyridine
CID 134681052
6-(difluoromethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 118837677
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
4-methoxy-6-methyl-3-nitro-2-(trifluoromethoxy)pyridine
CID 134659446
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene (CID 134629875) is 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene is Cc1cc(Cl)c([N+](=O)[O-])c(OC(F)(F)F)c1.
What is the InChIKey of 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is URTLHYMDDJYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3.
What are the key properties of 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene?
1-chloro-5-methyl-2-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 1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 134629875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).