N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C8H13BrF2N4 — CID 107487611

IUPACN-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCn1cc(CN(CCBr)CC(F)F)nn1
InChIInChI=1S/C8H13BrF2N4/c1-14-4-7(12-13-14)5-15(3-2-9)6-8(10)11/h4,8H,2-3,5-6H2,1H3
InChIKeyMCXSLKJQNWTTLH-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.28
Rot. Bonds6

About N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine

N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 107487611) has the molecular formula C8H13BrF2N4 and a molecular weight of 283.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID107487611
Molecular FormulaC8H13BrF2N4
Molecular Weight283.12 g/mol
Exact Mass282.03
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCn1cc(CN(CCBr)CC(F)F)nn1
InChIInChI=1S/C8H13BrF2N4/c1-14-4-7(12-13-14)5-15(3-2-9)6-8(10)11/h4,8H,2-3,5-6H2,1H3
InChIKeyMCXSLKJQNWTTLH-UHFFFAOYSA-N
XLogP1.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 107487611) is N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine is Cn1cc(CN(CCBr)CC(F)F)nn1.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is MCXSLKJQNWTTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF2N4/c1-14-4-7(12-13-14)5-15(3-2-9)6-8(10)11/h4,8H,2-3,5-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 283.12 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107487611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).