1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene

C14H10F3NO4 — CID 166074049

IUPAC1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
SMILESCOc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO4/c1-21-12-6-10(18(19)20)7-13(8-12)22-11-4-2-3-9(5-11)14(15,16)17/h2-8H,1H3
InChIKeyKJALKJSEWSRBFZ-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.41
Rot. Bonds4

About 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene

1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene (PubChem CID 166074049) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
PubChem CID166074049
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
SMILESCOc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO4/c1-21-12-6-10(18(19)20)7-13(8-12)22-11-4-2-3-9(5-11)14(15,16)17/h2-8H,1H3
InChIKeyKJALKJSEWSRBFZ-UHFFFAOYSA-N
XLogP4.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.41
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-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
CID 168604617
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 118876007
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene (CID 166074049) is 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene is COc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is KJALKJSEWSRBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c1-21-12-6-10(18(19)20)7-13(8-12)22-11-4-2-3-9(5-11)14(15,16)17/h2-8H,1H3.
What are the key properties of 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene?
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 313.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 166074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).