(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C19H15F6NO2 — CID 138619202

IUPAC(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2[C@@H]1c1ccccc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-26(15)17(27)28/h1-8,15-16H,9-10H2,(H,27,28)/t15-/m1/s1
InChIKeyFKVUGQVYLZKQFK-OAHLLOKOSA-N
MW403.32 g/mol
LogP5.52
Rot. Bonds2

About (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 138619202) has the molecular formula C19H15F6NO2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID138619202
Molecular FormulaC19H15F6NO2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2[C@@H]1c1ccccc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-26(15)17(27)28/h1-8,15-16H,9-10H2,(H,27,28)/t15-/m1/s1
InChIKeyFKVUGQVYLZKQFK-OAHLLOKOSA-N
XLogP5.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315170
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 138619202) is (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2[C@@H]1c1ccccc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FKVUGQVYLZKQFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15F6NO2/c20-18(21,22)16(19(23,24)25)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-26(15)17(27)28/h1-8,15-16H,9-10H2,(H,27,28)/t15-/m1/s1.
What are the key properties of (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 403.32 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 138619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).