1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene

C9H8F3NO3 — CID 18700159

IUPAC1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-6-2-3-7(13(14)15)4-8(6)16-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyZWTYJRXLCBHIPR-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.84
Rot. Bonds3

About 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene

1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 18700159) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID18700159
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-6-2-3-7(13(14)15)4-8(6)16-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyZWTYJRXLCBHIPR-UHFFFAOYSA-N
XLogP2.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.84
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

2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
CID 64756901
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene (CID 18700159) is 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene is Cc1ccc([N+](=O)[O-])cc1OCC(F)(F)F.
What is the InChIKey of 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is ZWTYJRXLCBHIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-6-2-3-7(13(14)15)4-8(6)16-5-9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene?
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 235.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 18700159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).