1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene

C11H12F3NO3 — CID 155581608

IUPAC1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1cc(COCC(F)(F)F)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H12F3NO3/c1-7-3-9(5-18-6-11(12,13)14)10(15(16)17)4-8(7)2/h3-4H,5-6H2,1-2H3
InChIKeyCZRMVJQTKYBBSD-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.29
Rot. Bonds4

About 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene

1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 155581608) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID155581608
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1cc(COCC(F)(F)F)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H12F3NO3/c1-7-3-9(5-18-6-11(12,13)14)10(15(16)17)4-8(7)2/h3-4H,5-6H2,1-2H3
InChIKeyCZRMVJQTKYBBSD-UHFFFAOYSA-N
XLogP3.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.29
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-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene
CID 155581543
2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
CID 155580536
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
CID 150407142
CID 150407142
1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
1-(2,5-dimethyl-4-nitrophenyl)-N-methoxymethanamine
CID 129053737

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene (CID 155581608) is 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene is Cc1cc(COCC(F)(F)F)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is CZRMVJQTKYBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7-3-9(5-18-6-11(12,13)14)10(15(16)17)4-8(7)2/h3-4H,5-6H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene?
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 263.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 155581608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).