1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene

C14H10F3NO3 — CID 139243131

IUPAC1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
SMILESCc1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3NO3/c1-9-3-2-4-12(5-9)21-13-7-10(14(15,16)17)6-11(8-13)18(19)20/h2-8H,1H3
InChIKeyNMCVSDYJXVIOJI-UHFFFAOYSA-N
MW297.23 g/mol
LogP4.71
Rot. Bonds3

About 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene

1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 139243131) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
PubChem CID139243131
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
SMILESCc1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3NO3/c1-9-3-2-4-12(5-9)21-13-7-10(14(15,16)17)6-11(8-13)18(19)20/h2-8H,1H3
InChIKeyNMCVSDYJXVIOJI-UHFFFAOYSA-N
XLogP4.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene (CID 139243131) is 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene is Cc1cccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is NMCVSDYJXVIOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-9-3-2-4-12(5-9)21-13-7-10(14(15,16)17)6-11(8-13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene?
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 297.23 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 139243131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).