8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline

C16H9F3N2O3 — CID 4795340

IUPAC8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)c2ccncc12
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-2-1-3-11(8-10)24-15-5-4-14(21(22)23)13-9-20-7-6-12(13)15/h1-9H
InChIKeyAEBRFZRZBOBXQX-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.95
Rot. Bonds3

About 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline

8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline (PubChem CID 4795340) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline.

Molecular Properties

Compound Name8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
PubChem CID4795340
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)c2ccncc12
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-2-1-3-11(8-10)24-15-5-4-14(21(22)23)13-9-20-7-6-12(13)15/h1-9H
InChIKeyAEBRFZRZBOBXQX-UHFFFAOYSA-N
XLogP4.95
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.95
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

3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 164876680
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
6-chloro-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
CID 61057396
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
N-[4-methoxy-2-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 541150
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline?
The IUPAC name of 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline (CID 4795340) is 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline.
What is the SMILES notation for 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline?
The canonical SMILES for 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline is O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)c2ccncc12.
What is the InChIKey of 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline?
The InChIKey is AEBRFZRZBOBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)10-2-1-3-11(8-10)24-15-5-4-14(21(22)23)13-9-20-7-6-12(13)15/h1-9H.
What are the key properties of 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline?
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline has a molecular weight of 334.25 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline is sourced from PubChem (CID 4795340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).