1-(3,3,3-trifluoropropyl)isoquinoline

C12H10F3N — CID 138975462

IUPAC1-(3,3,3-trifluoropropyl)isoquinoline
SMILESFC(F)(F)CCc1nccc2ccccc12
InChIInChI=1S/C12H10F3N/c13-12(14,15)7-5-11-10-4-2-1-3-9(10)6-8-16-11/h1-4,6,8H,5,7H2
InChIKeyMLZZOLOFHYSGQX-UHFFFAOYSA-N
MW225.21 g/mol
LogP3.73
Rot. Bonds2

About 1-(3,3,3-trifluoropropyl)isoquinoline

1-(3,3,3-trifluoropropyl)isoquinoline (PubChem CID 138975462) has the molecular formula C12H10F3N and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)isoquinoline.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)isoquinoline
PubChem CID138975462
Molecular FormulaC12H10F3N
Molecular Weight225.21 g/mol
Exact Mass225.08
IUPAC Name1-(3,3,3-trifluoropropyl)isoquinoline
SMILESFC(F)(F)CCc1nccc2ccccc12
InChIInChI=1S/C12H10F3N/c13-12(14,15)7-5-11-10-4-2-1-3-9(10)6-8-16-11/h1-4,6,8H,5,7H2
InChIKeyMLZZOLOFHYSGQX-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(+-)-Dimethindene
CID 21855
Quinoline
CID 7047
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Azatadine
CID 19861
Isoquinoline
CID 8405
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
2-(3-Phenylpropyl)Pyridine
CID 459494

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)isoquinoline?
The IUPAC name of 1-(3,3,3-trifluoropropyl)isoquinoline (CID 138975462) is 1-(3,3,3-trifluoropropyl)isoquinoline.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)isoquinoline?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)isoquinoline is FC(F)(F)CCc1nccc2ccccc12.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)isoquinoline?
The InChIKey is MLZZOLOFHYSGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N/c13-12(14,15)7-5-11-10-4-2-1-3-9(10)6-8-16-11/h1-4,6,8H,5,7H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)isoquinoline?
1-(3,3,3-trifluoropropyl)isoquinoline has a molecular weight of 225.21 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)isoquinoline is sourced from PubChem (CID 138975462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).