N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide

C32H27BrF2N2O2 — CID 159487784

IUPACN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide
SMILESO=C(NC1Cc2ccc(Br)cc2C1)c1ccc(F)cc1.O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO.C16H14FNO/c17-13-4-1-11-8-15(9-12(11)7-13)19-16(20)10-2-5-14(18)6-3-10;17-14-7-5-11(6-8-14)16(19)18-15-9-12-3-1-2-4-13(12)10-15/h1-7,15H,8-9H2,(H,19,20);1-8,15H,9-10H2,(H,18,19)
InChIKeyLXUMHYLVARRIPD-UHFFFAOYSA-N
MW589.48 g/mol
LogP6.21
Rot. Bonds4

About N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide

N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide (PubChem CID 159487784) has the molecular formula C32H27BrF2N2O2 and a molecular weight of 589.48 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide
PubChem CID159487784
Molecular FormulaC32H27BrF2N2O2
Molecular Weight589.48 g/mol
Exact Mass588.12
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide
SMILESO=C(NC1Cc2ccc(Br)cc2C1)c1ccc(F)cc1.O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO.C16H14FNO/c17-13-4-1-11-8-15(9-12(11)7-13)19-16(20)10-2-5-14(18)6-3-10;17-14-7-5-11(6-8-14)16(19)18-15-9-12-3-1-2-4-13(12)10-15/h1-7,15H,8-9H2,(H,19,20);1-8,15H,9-10H2,(H,18,19)
InChIKeyLXUMHYLVARRIPD-UHFFFAOYSA-N
XLogP6.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide (CID 159487784) is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide is O=C(NC1Cc2ccc(Br)cc2C1)c1ccc(F)cc1.O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide?
The InChIKey is LXUMHYLVARRIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO.C16H14FNO/c17-13-4-1-11-8-15(9-12(11)7-13)19-16(20)10-2-5-14(18)6-3-10;17-14-7-5-11(6-8-14)16(19)18-15-9-12-3-1-2-4-13(12)10-15/h1-7,15H,8-9H2,(H,19,20);1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide?
N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide has a molecular weight of 589.48 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide;N-(2,3-dihydro-1H-inden-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 159487784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).