N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide

C7H9BrF2N4O — CID 107491755

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
SMILESO=C(c1cn[nH]n1)N(CCBr)CC(F)F
InChIInChI=1S/C7H9BrF2N4O/c8-1-2-14(4-6(9)10)7(15)5-3-11-13-12-5/h3,6H,1-2,4H2,(H,11,12,13)
InChIKeyNFWNYUGWKQABSO-UHFFFAOYSA-N
MW283.08 g/mol
LogP0.91
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 107491755) has the molecular formula C7H9BrF2N4O and a molecular weight of 283.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
PubChem CID107491755
Molecular FormulaC7H9BrF2N4O
Molecular Weight283.08 g/mol
Exact Mass281.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
SMILESO=C(c1cn[nH]n1)N(CCBr)CC(F)F
InChIInChI=1S/C7H9BrF2N4O/c8-1-2-14(4-6(9)10)7(15)5-3-11-13-12-5/h3,6H,1-2,4H2,(H,11,12,13)
InChIKeyNFWNYUGWKQABSO-UHFFFAOYSA-N
XLogP0.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide (CID 107491755) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide is O=C(c1cn[nH]n1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is NFWNYUGWKQABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2N4O/c8-1-2-14(4-6(9)10)7(15)5-3-11-13-12-5/h3,6H,1-2,4H2,(H,11,12,13).
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 283.08 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 107491755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).