2-methoxy-1-nitro-4-(trifluoromethoxy)benzene

C8H6F3NO4 — CID 53417127

IUPAC2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
SMILESCOc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO4/c1-15-7-4-5(16-8(9,10)11)2-3-6(7)12(13)14/h2-4H,1H3
InChIKeyZNQCZJLHSDUMCM-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.50
Rot. Bonds3

About 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene

2-methoxy-1-nitro-4-(trifluoromethoxy)benzene (PubChem CID 53417127) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
PubChem CID53417127
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
SMILESCOc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO4/c1-15-7-4-5(16-8(9,10)11)2-3-6(7)12(13)14/h2-4H,1H3
InChIKeyZNQCZJLHSDUMCM-UHFFFAOYSA-N
XLogP2.50
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
1-iodo-2-methoxy-4-(trifluoromethoxy)benzene
CID 53415972
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene (CID 53417127) is 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene is COc1cc(OC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene?
The InChIKey is ZNQCZJLHSDUMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c1-15-7-4-5(16-8(9,10)11)2-3-6(7)12(13)14/h2-4H,1H3.
What are the key properties of 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene?
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene has a molecular weight of 237.13 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-nitro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 53417127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).