1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene

C14H10F3NO4 — CID 155317218

IUPAC1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
SMILESCOc1ccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO4/c1-21-11-2-4-12(5-3-11)22-13-7-9(14(15,16)17)6-10(8-13)18(19)20/h2-8H,1H3
InChIKeyCGJHBCOBTQKBMN-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene

1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 155317218) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
PubChem CID155317218
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
SMILESCOc1ccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO4/c1-21-11-2-4-12(5-3-11)22-13-7-9(14(15,16)17)6-10(8-13)18(19)20/h2-8H,1H3
InChIKeyCGJHBCOBTQKBMN-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-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
CID 80742831
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
1,3-bis(4-iodophenoxy)-5-nitrobenzene
CID 3092167
benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 118876007
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene (CID 155317218) is 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene is COc1ccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is CGJHBCOBTQKBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c1-21-11-2-4-12(5-3-11)22-13-7-9(14(15,16)17)6-10(8-13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)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-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 155317218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).