N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine

C14H17BrF3N3 — CID 107488209

IUPACN-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCn1nc(CN(CCBr)CC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H17BrF3N3/c1-2-21-13-6-4-3-5-11(13)12(19-21)9-20(8-7-15)10-14(16,17)18/h3-6H,2,7-10H2,1H3
InChIKeyWKFRZNSFJDIZOS-UHFFFAOYSA-N
MW364.21 g/mol
LogP3.82
Rot. Bonds6

About N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488209) has the molecular formula C14H17BrF3N3 and a molecular weight of 364.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488209
Molecular FormulaC14H17BrF3N3
Molecular Weight364.21 g/mol
Exact Mass363.06
IUPAC NameN-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCn1nc(CN(CCBr)CC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H17BrF3N3/c1-2-21-13-6-4-3-5-11(13)12(19-21)9-20(8-7-15)10-14(16,17)18/h3-6H,2,7-10H2,1H3
InChIKeyWKFRZNSFJDIZOS-UHFFFAOYSA-N
XLogP3.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 53.82
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-[(1-ethylindazol-3-yl)methyl]cyclopentanamine
CID 80675619
N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488604
N'-cyclobutyl-N'-[(1-ethylindazol-3-yl)methyl]ethane-1,2-diamine
CID 102875128
4-[(1-ethylindazol-3-yl)methyl-methylamino]cyclohexan-1-one
CID 79118847
2-[(1-ethylindazol-3-yl)methyl]-2-fluoropentan-1-amine
CID 112567902
2-[(1-ethylindazol-3-yl)methyl]-2-methylpropane-1,3-diol
CID 79449826
3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole
CID 83139466
2-[(1-ethylindazol-3-yl)methyl]-2-methylpentan-1-ol
CID 66026128
3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole
CID 66034467
1-[(1-ethylindazol-3-yl)methyl]cyclopropan-1-amine
CID 66025770
4-(1-ethylindazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346080
1-ethyl-3-[(4-fluoropiperidin-4-yl)methyl]indazole
CID 112563254

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 107488209) is N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine is CCn1nc(CN(CCBr)CC(F)(F)F)c2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is WKFRZNSFJDIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N3/c1-2-21-13-6-4-3-5-11(13)12(19-21)9-20(8-7-15)10-14(16,17)18/h3-6H,2,7-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 364.21 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).