(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H16F3NO — CID 46095527

IUPAC(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C22H16F3NO/c23-17-8-5-15(6-9-17)21-18-4-2-1-3-14(18)11-12-26(21)22(27)16-7-10-19(24)20(25)13-16/h1-10,13,21H,11-12H2
InChIKeyBTTFPRNCGAISPW-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.89
Rot. Bonds2

About (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 46095527) has the molecular formula C22H16F3NO and a molecular weight of 367.37 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID46095527
Molecular FormulaC22H16F3NO
Molecular Weight367.37 g/mol
Exact Mass367.12
IUPAC Name(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C22H16F3NO/c23-17-8-5-15(6-9-17)21-18-4-2-1-3-14(18)11-12-26(21)22(27)16-7-10-19(24)20(25)13-16/h1-10,13,21H,11-12H2
InChIKeyBTTFPRNCGAISPW-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 46095577
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 46095527) is (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BTTFPRNCGAISPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO/c23-17-8-5-15(6-9-17)21-18-4-2-1-3-14(18)11-12-26(21)22(27)16-7-10-19(24)20(25)13-16/h1-10,13,21H,11-12H2.
What are the key properties of (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 367.37 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 46095527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).