N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide

C14H13BrF2N2O — CID 107491794

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
SMILESO=C(c1ccc2ccccc2n1)N(CCBr)CC(F)F
InChIInChI=1S/C14H13BrF2N2O/c15-7-8-19(9-13(16)17)14(20)12-6-5-10-3-1-2-4-11(10)18-12/h1-6,13H,7-9H2
InChIKeyGBXJWMVQBXWHOE-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.34
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide (PubChem CID 107491794) has the molecular formula C14H13BrF2N2O and a molecular weight of 343.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
PubChem CID107491794
Molecular FormulaC14H13BrF2N2O
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
SMILESO=C(c1ccc2ccccc2n1)N(CCBr)CC(F)F
InChIInChI=1S/C14H13BrF2N2O/c15-7-8-19(9-13(16)17)14(20)12-6-5-10-3-1-2-4-11(10)18-12/h1-6,13H,7-9H2
InChIKeyGBXJWMVQBXWHOE-UHFFFAOYSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Quinolinecarboxamide, N-hydroxy-
CID 148031
1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 15870543
Quinoline-2-carbohydrazide
CID 246466
N-(2-Chloroethyl)-2-quinolinecarboxamide
CID 2305179
1-(4-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 19601663
1-(3-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 19601673
Pyridine amide, 32
CID 44237006
2-Quinolinecarboxamide
CID 145787
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(2-quinolyl)ethane-1,2-dione
CID 5280263
N-benzylquinoline-2-carboxamide
CID 1547970
1-(4-Benzoylpiperazin-1-yl)-2-(2-quinolyl)ethane-1,2-dione
CID 5280258
N-phenylquinoline-2-carboxamide
CID 344116

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide (CID 107491794) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide is O=C(c1ccc2ccccc2n1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide?
The InChIKey is GBXJWMVQBXWHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O/c15-7-8-19(9-13(16)17)14(20)12-6-5-10-3-1-2-4-11(10)18-12/h1-6,13H,7-9H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide has a molecular weight of 343.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide is sourced from PubChem (CID 107491794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).