N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine

C10H15BrF3N3 — CID 107488259

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
SMILESCn1nccc1CCN(CCBr)CC(F)(F)F
InChIInChI=1S/C10H15BrF3N3/c1-16-9(2-5-15-16)3-6-17(7-4-11)8-10(12,13)14/h2,5H,3-4,6-8H2,1H3
InChIKeyRJMDOZKIZUBYCJ-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.22
Rot. Bonds6

About N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine

N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine (PubChem CID 107488259) has the molecular formula C10H15BrF3N3 and a molecular weight of 314.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
PubChem CID107488259
Molecular FormulaC10H15BrF3N3
Molecular Weight314.15 g/mol
Exact Mass313.04
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
SMILESCn1nccc1CCN(CCBr)CC(F)(F)F
InChIInChI=1S/C10H15BrF3N3/c1-16-9(2-5-15-16)3-6-17(7-4-11)8-10(12,13)14/h2,5H,3-4,6-8H2,1H3
InChIKeyRJMDOZKIZUBYCJ-UHFFFAOYSA-N
XLogP2.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.22
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-(2-bromoethyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103015265
N-(2-bromoethyl)-N-methyl-2-(2-methylpyrazol-3-yl)ethanamine
CID 103015253
3-bromo-N-ethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103015326
N'-ethyl-2,2-dimethyl-N'-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,3-diamine
CID 103005291
2-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 103014026
5-(bromomethyl)-1-methylpyrazole
CID 59589503
2-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004737
2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 119051947
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
(2R)-1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103008517
2,2,2-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663111
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine (CID 107488259) is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine is Cn1nccc1CCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The InChIKey is RJMDOZKIZUBYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3N3/c1-16-9(2-5-15-16)3-6-17(7-4-11)8-10(12,13)14/h2,5H,3-4,6-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine has a molecular weight of 314.15 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 107488259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).