N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C9H9BrF3N3O — CID 107492513

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(c1cncnc1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H9BrF3N3O/c10-1-2-16(5-9(11,12)13)8(17)7-3-14-6-15-4-7/h3-4,6H,1-2,5H2
InChIKeyGUJSYSYCBLIONL-UHFFFAOYSA-N
MW312.09 g/mol
LogP1.88
Rot. Bonds4

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 107492513) has the molecular formula C9H9BrF3N3O and a molecular weight of 312.09 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID107492513
Molecular FormulaC9H9BrF3N3O
Molecular Weight312.09 g/mol
Exact Mass310.99
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(c1cncnc1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H9BrF3N3O/c10-1-2-16(5-9(11,12)13)8(17)7-3-14-6-15-4-7/h3-4,6H,1-2,5H2
InChIKeyGUJSYSYCBLIONL-UHFFFAOYSA-N
XLogP1.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 51.88
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-butylpyrimidine-5-carboxamide
CID 102922718
N-(2-bromoethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492577
N-(2-bromoethyl)-4-chloro-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492674
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107492556
N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 107492514
5-hydroxy-N-propyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 55256550
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573
N-(2-bromoethyl)-2,4-dihydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107726301
N-(2-bromoethyl)-2-fluoro-6-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492451
2,5-dibromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 107966465
N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide
CID 102922719
6-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 66462930

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 107492513) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is O=C(c1cncnc1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is GUJSYSYCBLIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O/c10-1-2-16(5-9(11,12)13)8(17)7-3-14-6-15-4-7/h3-4,6H,1-2,5H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 312.09 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 107492513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).