2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H18BrF2NO2 — CID 18858633

IUPAC2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3F)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C17H18BrF2NO2/c1-15(2)16(3)6-7-17(15,12(18)13(16)22)14(23)21-11-5-4-9(19)8-10(11)20/h4-5,8,12H,6-7H2,1-3H3,(H,21,23)
InChIKeyROQJHHRESKGMND-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.06
Rot. Bonds2

About 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 18858633) has the molecular formula C17H18BrF2NO2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID18858633
Molecular FormulaC17H18BrF2NO2
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3F)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C17H18BrF2NO2/c1-15(2)16(3)6-7-17(15,12(18)13(16)22)14(23)21-11-5-4-9(19)8-10(11)20/h4-5,8,12H,6-7H2,1-3H3,(H,21,23)
InChIKeyROQJHHRESKGMND-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728505
1-(aminomethyl)-N-(2,4-difluorophenyl)cyclobutane-1-carboxamide
CID 80586877
1-N'-(2,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175093639
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
1-(2,4-difluorophenyl)-3-(4-methylpiperidin-4-yl)urea
CID 114696666
1-N-(2,4-difluorophenyl)-1-N'-(2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980715
(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7332383
1-N'-(2,4-difluorophenyl)-1-N-propylcyclopropane-1,1-dicarboxamide
CID 108970362
N-(2,4-difluorophenyl)-4-methoxypiperidine-4-carboxamide
CID 119673285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 18858633) is 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(F)cc3F)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ROQJHHRESKGMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2NO2/c1-15(2)16(3)6-7-17(15,12(18)13(16)22)14(23)21-11-5-4-9(19)8-10(11)20/h4-5,8,12H,6-7H2,1-3H3,(H,21,23).
What are the key properties of 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 386.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 18858633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).