(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone

C17H15F2NO — CID 107515016

IUPAC(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESCc1ccc(C(=O)c2cccc3c2CCNC3)c(F)c1F
InChIInChI=1S/C17H15F2NO/c1-10-5-6-14(16(19)15(10)18)17(21)13-4-2-3-11-9-20-8-7-12(11)13/h2-6,20H,7-9H2,1H3
InChIKeyWXCLLQMIUPIBJQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.15
Rot. Bonds2

About (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone

(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (PubChem CID 107515016) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
PubChem CID107515016
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESCc1ccc(C(=O)c2cccc3c2CCNC3)c(F)c1F
InChIInChI=1S/C17H15F2NO/c1-10-5-6-14(16(19)15(10)18)17(21)13-4-2-3-11-9-20-8-7-12(11)13/h2-6,20H,7-9H2,1H3
InChIKeyWXCLLQMIUPIBJQ-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612505
(4-methoxy-2-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612565
N-methoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558389
N-methyl-N-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558486
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
(3-bromo-2-fluorophenyl)-(2,3-difluoro-4-methylphenyl)methanone
CID 114020633
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
N,N-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557956
1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
N-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557961
2-[ethyl(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)amino]acetic acid
CID 104558460

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The IUPAC name of (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (CID 107515016) is (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The canonical SMILES for (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is Cc1ccc(C(=O)c2cccc3c2CCNC3)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The InChIKey is WXCLLQMIUPIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-10-5-6-14(16(19)15(10)18)17(21)13-4-2-3-11-9-20-8-7-12(11)13/h2-6,20H,7-9H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone has a molecular weight of 287.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is sourced from PubChem (CID 107515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).