1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline

C16H9ClF3NO — CID 125474197

IUPAC1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline
SMILESFC(F)(F)c1ccc(Oc2cccc3ccnc(Cl)c23)cc1
InChIInChI=1S/C16H9ClF3NO/c17-15-14-10(8-9-21-15)2-1-3-13(14)22-12-6-4-11(5-7-12)16(18,19)20/h1-9H
InChIKeyLIVDJSQEQPCTJN-UHFFFAOYSA-N
MW323.70 g/mol
LogP5.70
Rot. Bonds2

About 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline

1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline (PubChem CID 125474197) has the molecular formula C16H9ClF3NO and a molecular weight of 323.70 g/mol. Its IUPAC name is 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline.

Molecular Properties

Compound Name1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline
PubChem CID125474197
Molecular FormulaC16H9ClF3NO
Molecular Weight323.70 g/mol
Exact Mass323.03
IUPAC Name1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline
SMILESFC(F)(F)c1ccc(Oc2cccc3ccnc(Cl)c23)cc1
InChIInChI=1S/C16H9ClF3NO/c17-15-14-10(8-9-21-15)2-1-3-13(14)22-12-6-4-11(5-7-12)16(18,19)20/h1-9H
InChIKeyLIVDJSQEQPCTJN-UHFFFAOYSA-N
XLogP5.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.70
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-8-(trifluoromethyl)isoquinoline
CID 84819746
1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline
CID 175809270
1-chloro-8-(4-fluorophenoxy)-2,7-naphthyridine
CID 118875058
2,3-dichloro-4-[4-(trifluoromethyl)phenoxy]pyridine;2,3,4-trichloropyridine;4-(trifluoromethyl)phenol
CID 164959559
7-[4-(trifluoromethyl)phenoxy]-1H-indole
CID 139371868
4-[4-(trifluoromethyl)phenoxy]quinolin-8-amine
CID 71678550
2-chloro-4-[4-(trifluoromethyl)phenoxy]pyrimidine;2,4-dichloropyrimidine
CID 162220727
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
4-[4-(trifluoromethyl)phenoxy]quinoline-8-carbonitrile
CID 135373744
2-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 87588000
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789
1-ethynyl-2-[4-(trifluoromethyl)phenoxy]benzene
CID 155883074

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline?
The IUPAC name of 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline (CID 125474197) is 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline.
What is the SMILES notation for 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline?
The canonical SMILES for 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline is FC(F)(F)c1ccc(Oc2cccc3ccnc(Cl)c23)cc1.
What is the InChIKey of 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline?
The InChIKey is LIVDJSQEQPCTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO/c17-15-14-10(8-9-21-15)2-1-3-13(14)22-12-6-4-11(5-7-12)16(18,19)20/h1-9H.
What are the key properties of 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline?
1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline has a molecular weight of 323.70 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline is sourced from PubChem (CID 125474197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).