N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine

C12H22BrF3N2 — CID 107914101

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
SMILESCN1CCCCC1CCN(CCBr)CC(F)(F)F
InChIInChI=1S/C12H22BrF3N2/c1-17-7-3-2-4-11(17)5-8-18(9-6-13)10-12(14,15)16/h11H,2-10H2,1H3
InChIKeyPJOUNHIGKULESR-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.12
Rot. Bonds6

About N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine

N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine (PubChem CID 107914101) has the molecular formula C12H22BrF3N2 and a molecular weight of 331.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
PubChem CID107914101
Molecular FormulaC12H22BrF3N2
Molecular Weight331.22 g/mol
Exact Mass330.09
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
SMILESCN1CCCCC1CCN(CCBr)CC(F)(F)F
InChIInChI=1S/C12H22BrF3N2/c1-17-7-3-2-4-11(17)5-8-18(9-6-13)10-12(14,15)16/h11H,2-10H2,1H3
InChIKeyPJOUNHIGKULESR-UHFFFAOYSA-N
XLogP3.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine (CID 107914101) is N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine is CN1CCCCC1CCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The InChIKey is PJOUNHIGKULESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3N2/c1-17-7-3-2-4-11(17)5-8-18(9-6-13)10-12(14,15)16/h11H,2-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine has a molecular weight of 331.22 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine is sourced from PubChem (CID 107914101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).