N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine

C13H22BrF2NO — CID 107487448

IUPACN-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
SMILESFC(F)CN(CCBr)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22BrF2NO/c14-7-8-17(10-12(15)16)9-11-3-6-13(18-11)4-1-2-5-13/h11-12H,1-10H2
InChIKeyJFDJGPCWLGJXEW-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.44
Rot. Bonds6

About N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine

N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine (PubChem CID 107487448) has the molecular formula C13H22BrF2NO and a molecular weight of 326.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
PubChem CID107487448
Molecular FormulaC13H22BrF2NO
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
SMILESFC(F)CN(CCBr)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22BrF2NO/c14-7-8-17(10-12(15)16)9-11-3-6-13(18-11)4-1-2-5-13/h11-12H,1-10H2
InChIKeyJFDJGPCWLGJXEW-UHFFFAOYSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-Oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]ethanol
CID 102903058
2-[2,2-Difluoroethyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]ethanol
CID 107485535
N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine
CID 107487438
N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 107487449
N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488256
N-(2-bromoethyl)-2,2,2-trifluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 107488265
N-(2-chloroethyl)-2,2,2-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 107488807
N-(2-chloroethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 113965291
N-(2-bromoethyl)-2,2,2-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 113965337
N-(2-bromoethyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102900849
2-bromo-N-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-1-amine
CID 102900851
N-(2-bromoethyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclopropanamine
CID 102900855

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine (CID 107487448) is N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine is FC(F)CN(CCBr)CC1CCC2(CCCC2)O1.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The InChIKey is JFDJGPCWLGJXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF2NO/c14-7-8-17(10-12(15)16)9-11-3-6-13(18-11)4-1-2-5-13/h11-12H,1-10H2.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine has a molecular weight of 326.23 g/mol, XLogP of 3.44, 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-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine is sourced from PubChem (CID 107487448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).