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

C16H13F2NO — CID 116612505

IUPAC(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1F)c1cccc2c1CCNC2
InChIInChI=1S/C16H13F2NO/c17-11-4-5-14(15(18)8-11)16(20)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2
InChIKeyXRRSIFNBNYKQQP-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.84
Rot. Bonds2

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

(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (PubChem CID 116612505) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
PubChem CID116612505
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1F)c1cccc2c1CCNC2
InChIInChI=1S/C16H13F2NO/c17-11-4-5-14(15(18)8-11)16(20)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2
InChIKeyXRRSIFNBNYKQQP-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557913
(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 107515016
(4-methoxy-2-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612565
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 103052474
N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558024
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
(2,4-difluorophenyl)-(2-hydroxyphenyl)methanone
CID 11310853
N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558127
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612533
1-benzofuran-2-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 114737388
N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide
CID 70880021

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The IUPAC name of (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (CID 116612505) is (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.
What is the SMILES notation for (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The canonical SMILES for (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is O=C(c1ccc(F)cc1F)c1cccc2c1CCNC2.
What is the InChIKey of (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The InChIKey is XRRSIFNBNYKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-11-4-5-14(15(18)8-11)16(20)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2.
What are the key properties of (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone has a molecular weight of 273.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is sourced from PubChem (CID 116612505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).