1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene

C9H7ClF3NO3 — CID 174254443

IUPAC1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO3/c1-5-2-6(14(15)16)3-7(10)8(5)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyRAMOSBVDRRFHEY-UHFFFAOYSA-N
MW269.61 g/mol
LogP3.50
Rot. Bonds3

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

1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 174254443) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID174254443
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO3/c1-5-2-6(14(15)16)3-7(10)8(5)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyRAMOSBVDRRFHEY-UHFFFAOYSA-N
XLogP3.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 53.50
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

3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 62098636
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene (CID 174254443) is 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene is Cc1cc([N+](=O)[O-])cc(Cl)c1OCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is RAMOSBVDRRFHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-5-2-6(14(15)16)3-7(10)8(5)17-4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene?
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 269.61 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 174254443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).