N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide

C13H14BrF2N3O — CID 107491860

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)N(CCBr)CC(F)F)c2ccccc21
InChIInChI=1S/C13H14BrF2N3O/c1-18-10-5-3-2-4-9(10)12(17-18)13(20)19(7-6-14)8-11(15)16/h2-5,11H,6-8H2,1H3
InChIKeyMZDMDIWBOTXVOQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.68
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide (PubChem CID 107491860) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide
PubChem CID107491860
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)N(CCBr)CC(F)F)c2ccccc21
InChIInChI=1S/C13H14BrF2N3O/c1-18-10-5-3-2-4-9(10)12(17-18)13(20)19(7-6-14)8-11(15)16/h2-5,11H,6-8H2,1H3
InChIKeyMZDMDIWBOTXVOQ-UHFFFAOYSA-N
XLogP2.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-(2-methoxyethyl)-1-methylindazole-3-carboxamide
CID 103122845
2-[(1-methylindazole-3-carbonyl)-propylamino]acetic acid
CID 103116595
N-ethyl-N-(2-hydroxy-2-methylpropyl)-1-methylindazole-3-carboxamide
CID 103120277
N-(3-bromopropyl)-1-methylindazole-3-carboxamide
CID 103119709
2-[(1-methylindazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 103116549
N,1-dimethyl-N-[2-(methylamino)ethyl]indazole-3-carboxamide
CID 103117269
N-(2-cyanopropyl)-N,1-dimethylindazole-3-carboxamide
CID 103117767
N,1-dimethyl-N-phenylindazole-3-carboxamide
CID 110856917
N-benzyl-N,1-dimethylindazole-3-carboxamide
CID 110851100
N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
CID 107491794
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,1-dimethylindazole-3-carboxamide
CID 103117931
N-(2,2-difluoroethyl)-N-propyl-1H-indazole-3-carboxamide
CID 60608504

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide (CID 107491860) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide is Cn1nc(C(=O)N(CCBr)CC(F)F)c2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide?
The InChIKey is MZDMDIWBOTXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-18-10-5-3-2-4-9(10)12(17-18)13(20)19(7-6-14)8-11(15)16/h2-5,11H,6-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide has a molecular weight of 346.18 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 107491860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).