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

C12H23BrF2N2 — CID 107914095

IUPACN-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
SMILESCN1CCCCC1CCN(CCBr)CC(F)F
InChIInChI=1S/C12H23BrF2N2/c1-16-7-3-2-4-11(16)5-8-17(9-6-13)10-12(14)15/h11-12H,2-10H2,1H3
InChIKeySXQZPZGUAWGLTA-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.82
Rot. Bonds7

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

N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine (PubChem CID 107914095) has the molecular formula C12H23BrF2N2 and a molecular weight of 313.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
PubChem CID107914095
Molecular FormulaC12H23BrF2N2
Molecular Weight313.23 g/mol
Exact Mass312.10
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
SMILESCN1CCCCC1CCN(CCBr)CC(F)F
InChIInChI=1S/C12H23BrF2N2/c1-16-7-3-2-4-11(16)5-8-17(9-6-13)10-12(14)15/h11-12H,2-10H2,1H3
InChIKeySXQZPZGUAWGLTA-UHFFFAOYSA-N
XLogP2.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.82
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-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine (CID 107914095) is N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine is CN1CCCCC1CCN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
The InChIKey is SXQZPZGUAWGLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF2N2/c1-16-7-3-2-4-11(16)5-8-17(9-6-13)10-12(14)15/h11-12H,2-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine has a molecular weight of 313.23 g/mol, XLogP of 2.82, 7 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-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine is sourced from PubChem (CID 107914095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).