1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene

C15H12F3NO3 — CID 166073909

IUPAC1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILESCOc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO3/c1-22-14-7-4-11(9-13(14)19(20)21)8-10-2-5-12(6-3-10)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyNEVXZUVJWQOORW-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.21
Rot. Bonds4

About 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene

1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 166073909) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID166073909
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILESCOc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO3/c1-22-14-7-4-11(9-13(14)19(20)21)8-10-2-5-12(6-3-10)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyNEVXZUVJWQOORW-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.21
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

4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-(4-methoxy-3-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 166073857
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene (CID 166073909) is 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene is COc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is NEVXZUVJWQOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14-7-4-11(9-13(14)19(20)21)8-10-2-5-12(6-3-10)15(16,17)18/h2-7,9H,8H2,1H3.
What are the key properties of 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 311.26 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 166073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).