N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine

C12H19BrF3N3 — CID 107488604

IUPACN-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCc1cc(CN(CCBr)CC(F)(F)F)n(CC)n1
InChIInChI=1S/C12H19BrF3N3/c1-3-10-7-11(19(4-2)17-10)8-18(6-5-13)9-12(14,15)16/h7H,3-6,8-9H2,1-2H3
InChIKeySAGXNMAUJCBXGG-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.22
Rot. Bonds7

About N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488604) has the molecular formula C12H19BrF3N3 and a molecular weight of 342.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488604
Molecular FormulaC12H19BrF3N3
Molecular Weight342.20 g/mol
Exact Mass341.07
IUPAC NameN-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCc1cc(CN(CCBr)CC(F)(F)F)n(CC)n1
InChIInChI=1S/C12H19BrF3N3/c1-3-10-7-11(19(4-2)17-10)8-18(6-5-13)9-12(14,15)16/h7H,3-6,8-9H2,1-2H3
InChIKeySAGXNMAUJCBXGG-UHFFFAOYSA-N
XLogP3.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.22
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'-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494848
N'-[(1,3-diethylpyrazol-5-yl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661919
N-(2-bromoethyl)-N-[(1-ethylindazol-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488209
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258433
N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487497
5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
CID 79455390
1-chloro-3-(1,3-diethylpyrazol-5-yl)-1,1-difluoropropan-2-ol
CID 112575301
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566711
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484847
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
1-(1,3-diethylpyrazol-5-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 79953771

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine (CID 107488604) is N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine is CCc1cc(CN(CCBr)CC(F)(F)F)n(CC)n1.
What is the InChIKey of N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is SAGXNMAUJCBXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3/c1-3-10-7-11(19(4-2)17-10)8-18(6-5-13)9-12(14,15)16/h7H,3-6,8-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 342.20 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).