7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C14H18F3N — CID 171523202

IUPAC7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1ccc2c(c1)CN(CC(F)(F)F)CC2
InChIInChI=1S/C14H18F3N/c1-10(2)12-4-3-11-5-6-18(8-13(11)7-12)9-14(15,16)17/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyYURZBKZNNMBDOF-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.73
Rot. Bonds2

About 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 171523202) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID171523202
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1ccc2c(c1)CN(CC(F)(F)F)CC2
InChIInChI=1S/C14H18F3N/c1-10(2)12-4-3-11-5-6-18(8-13(11)7-12)9-14(15,16)17/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyYURZBKZNNMBDOF-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82582032
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
2-phenyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 168898086
acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 176703540
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
N-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43760602
7-butan-2-yl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 171523545
[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166331683
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
2-(2-methoxyethylsulfonyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110307849

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 171523202) is 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is CC(C)c1ccc2c(c1)CN(CC(F)(F)F)CC2.
What is the InChIKey of 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YURZBKZNNMBDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-10(2)12-4-3-11-5-6-18(8-13(11)7-12)9-14(15,16)17/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 257.30 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 7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171523202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).