2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline

C12H14F3N — CID 102386513

IUPAC2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2
InChIKeyXGCYKPYHPZVREW-UHFFFAOYSA-N
MW229.25 g/mol
LogP3.00
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline

2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102386513) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102386513
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2
InChIKeyXGCYKPYHPZVREW-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[[1-(trifluoromethyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 167830768
2-tert-butyl-6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 129100146
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 90718439
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline (CID 102386513) is 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)CCN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XGCYKPYHPZVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 229.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).