1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline

C12H9ClF3NO — CID 175809270

IUPAC1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline
SMILESCC(Oc1cccc2ccnc(Cl)c12)C(F)(F)F
InChIInChI=1S/C12H9ClF3NO/c1-7(12(14,15)16)18-9-4-2-3-8-5-6-17-11(13)10(8)9/h2-7H,1H3
InChIKeyZMBPIQYFZJYNFJ-UHFFFAOYSA-N
MW275.66 g/mol
LogP4.22
Rot. Bonds2

About 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline

1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline (PubChem CID 175809270) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline.

Molecular Properties

Compound Name1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline
PubChem CID175809270
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC Name1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline
SMILESCC(Oc1cccc2ccnc(Cl)c12)C(F)(F)F
InChIInChI=1S/C12H9ClF3NO/c1-7(12(14,15)16)18-9-4-2-3-8-5-6-17-11(13)10(8)9/h2-7H,1H3
InChIKeyZMBPIQYFZJYNFJ-UHFFFAOYSA-N
XLogP4.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline?
The IUPAC name of 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline (CID 175809270) is 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline.
What is the SMILES notation for 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline?
The canonical SMILES for 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline is CC(Oc1cccc2ccnc(Cl)c12)C(F)(F)F.
What is the InChIKey of 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline?
The InChIKey is ZMBPIQYFZJYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c1-7(12(14,15)16)18-9-4-2-3-8-5-6-17-11(13)10(8)9/h2-7H,1H3.
What are the key properties of 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline?
1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline has a molecular weight of 275.66 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-(1,1,1-trifluoropropan-2-yloxy)isoquinoline is sourced from PubChem (CID 175809270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).