N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine

C11H20BrF2NO — CID 107487438

IUPACN-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine
SMILESCC1(C)CCC(CN(CCBr)CC(F)F)O1
InChIInChI=1S/C11H20BrF2NO/c1-11(2)4-3-9(16-11)7-15(6-5-12)8-10(13)14/h9-10H,3-8H2,1-2H3
InChIKeyUCGJHGISGIRILQ-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.91
Rot. Bonds6

About N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine

N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487438) has the molecular formula C11H20BrF2NO and a molecular weight of 300.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487438
Molecular FormulaC11H20BrF2NO
Molecular Weight300.19 g/mol
Exact Mass299.07
IUPAC NameN-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine
SMILESCC1(C)CCC(CN(CCBr)CC(F)F)O1
InChIInChI=1S/C11H20BrF2NO/c1-11(2)4-3-9(16-11)7-15(6-5-12)8-10(13)14/h9-10H,3-8H2,1-2H3
InChIKeyUCGJHGISGIRILQ-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.91
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-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 64756946
2-bromo-N-ethyl-3,3,3-trifluoro-N-(oxolan-2-ylmethyl)propan-1-amine
CID 64758357
2-[(5,5-Dimethyloxolan-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 104889633
2-[2,2-Difluoroethyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]ethanol
CID 107485457
N-(2-bromoethyl)-2,2-difluoro-N-(oxolan-2-ylmethyl)ethanamine
CID 107487371
N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 107487448
N-(2-bromoethyl)-2,2-difluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 107487449
N-(2-bromoethyl)-2,2-difluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 107487739
N-(2-bromoethyl)-2,2,2-trifluoro-N-(oxolan-2-ylmethyl)ethanamine
CID 107488189
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-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 107488623

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine (CID 107487438) is N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine is CC1(C)CCC(CN(CCBr)CC(F)F)O1.
What is the InChIKey of N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is UCGJHGISGIRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF2NO/c1-11(2)4-3-9(16-11)7-15(6-5-12)8-10(13)14/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 300.19 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).