2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene

C10H8F3NO3 — CID 67165645

IUPAC2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)ccc1C=C[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-17-9-6-8(10(11,12)13)3-2-7(9)4-5-14(15)16/h2-6H,1H3
InChIKeyJTXKFKFCJLHMSG-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.96
Rot. Bonds3

About 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene

2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene (PubChem CID 67165645) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
PubChem CID67165645
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)ccc1C=C[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-17-9-6-8(10(11,12)13)3-2-7(9)4-5-14(15)16/h2-6H,1H3
InChIKeyJTXKFKFCJLHMSG-UHFFFAOYSA-N
XLogP2.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.96
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-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate
CID 174984536
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
2-methoxy-3-(2-nitroethenyl)-6-(trifluoromethyl)pyridine
CID 67288650
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene (CID 67165645) is 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)ccc1C=C[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene?
The InChIKey is JTXKFKFCJLHMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-17-9-6-8(10(11,12)13)3-2-7(9)4-5-14(15)16/h2-6H,1H3.
What are the key properties of 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene?
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene has a molecular weight of 247.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 67165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).