4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide

C16H14BrFN2O — CID 114490903

IUPAC4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
SMILESO=C(Nc1cccc2c1CNCC2)c1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFN2O/c17-11-4-5-12(14(18)8-11)16(21)20-15-3-1-2-10-6-7-19-9-13(10)15/h1-5,8,19H,6-7,9H2,(H,20,21)
InChIKeySMTBJEILPZSPTE-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.49
Rot. Bonds2

About 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide

4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide (PubChem CID 114490903) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
PubChem CID114490903
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
SMILESO=C(Nc1cccc2c1CNCC2)c1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFN2O/c17-11-4-5-12(14(18)8-11)16(21)20-15-3-1-2-10-6-7-19-9-13(10)15/h1-5,8,19H,6-7,9H2,(H,20,21)
InChIKeySMTBJEILPZSPTE-UHFFFAOYSA-N
XLogP3.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114490823
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
3-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114491033
N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 70303028
3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80554328
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)furan-3-carboxamide
CID 114490943
N-(5-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558783
N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-pyrrole-2-carboxamide
CID 114491001
4-bromo-N-(2,4-dibromophenyl)-2-fluorobenzamide
CID 26691585
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-pyrrole-2-carboxamide
CID 114491042
2-[2-[(4-bromo-2-fluorobenzoyl)amino]phenyl]acetic acid
CID 62537050

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide (CID 114490903) is 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide is O=C(Nc1cccc2c1CNCC2)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide?
The InChIKey is SMTBJEILPZSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-11-4-5-12(14(18)8-11)16(21)20-15-3-1-2-10-6-7-19-9-13(10)15/h1-5,8,19H,6-7,9H2,(H,20,21).
What are the key properties of 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide?
4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide has a molecular weight of 349.20 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide is sourced from PubChem (CID 114490903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).