N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine

C9H12BrF3N4 — CID 107490296

IUPACN-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(N(CCBr)CC(F)(F)F)nc1C
InChIInChI=1S/C9H12BrF3N4/c1-6-7(2)15-16-8(14-6)17(4-3-10)5-9(11,12)13/h3-5H2,1-2H3
InChIKeyHBRJBJOFGFBEDV-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.25
Rot. Bonds4

About N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine

N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine (PubChem CID 107490296) has the molecular formula C9H12BrF3N4 and a molecular weight of 313.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
PubChem CID107490296
Molecular FormulaC9H12BrF3N4
Molecular Weight313.12 g/mol
Exact Mass312.02
IUPAC NameN-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(N(CCBr)CC(F)(F)F)nc1C
InChIInChI=1S/C9H12BrF3N4/c1-6-7(2)15-16-8(14-6)17(4-3-10)5-9(11,12)13/h3-5H2,1-2H3
InChIKeyHBRJBJOFGFBEDV-UHFFFAOYSA-N
XLogP2.25
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484584
N-(2-bromoethyl)-5,6-dimethyl-N-propyl-1,2,4-triazin-3-amine
CID 114787886
5-bromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 107490318
N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 107490316
2-[(5,6-diethyl-1,2,4-triazin-3-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484546
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 107489951
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488347
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 107490223
4,6-dichloro-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 55124566
N-(2-bromoethyl)-3,5-difluoro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490362
3-bromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490411
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine
CID 107490379

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine (CID 107490296) is N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine is Cc1nnc(N(CCBr)CC(F)(F)F)nc1C.
What is the InChIKey of N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The InChIKey is HBRJBJOFGFBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4/c1-6-7(2)15-16-8(14-6)17(4-3-10)5-9(11,12)13/h3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine has a molecular weight of 313.12 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 107490296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).