2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H16F2N2O — CID 109000108

IUPAC2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNc1ccc(F)cc1F)N1CCc2ccccc2C1
InChIInChI=1S/C17H16F2N2O/c18-14-5-6-16(15(19)9-14)20-10-17(22)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,20H,7-8,10-11H2
InChIKeyPCXCIVQLBPCROF-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.96
Rot. Bonds3

About 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 109000108) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID109000108
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNc1ccc(F)cc1F)N1CCc2ccccc2C1
InChIInChI=1S/C17H16F2N2O/c18-14-5-6-16(15(19)9-14)20-10-17(22)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,20H,7-8,10-11H2
InChIKeyPCXCIVQLBPCROF-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
2-(2,4-difluoroanilino)-1-morpholin-4-ylethanone
CID 28582837
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55897405
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone
CID 55345468
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 109000108) is 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CNc1ccc(F)cc1F)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PCXCIVQLBPCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c18-14-5-6-16(15(19)9-14)20-10-17(22)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,20H,7-8,10-11H2.
What are the key properties of 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 302.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 109000108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).