N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine

C10H17BrF3NO — CID 107488623

IUPACN-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine
SMILESCC1CCC(CN(CCBr)CC(F)(F)F)O1
InChIInChI=1S/C10H17BrF3NO/c1-8-2-3-9(16-8)6-15(5-4-11)7-10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyJXRAOVTZRZUTPN-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.81
Rot. Bonds5

About N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine

N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine (PubChem CID 107488623) has the molecular formula C10H17BrF3NO and a molecular weight of 304.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine
PubChem CID107488623
Molecular FormulaC10H17BrF3NO
Molecular Weight304.15 g/mol
Exact Mass303.04
IUPAC NameN-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine
SMILESCC1CCC(CN(CCBr)CC(F)(F)F)O1
InChIInChI=1S/C10H17BrF3NO/c1-8-2-3-9(16-8)6-15(5-4-11)7-10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyJXRAOVTZRZUTPN-UHFFFAOYSA-N
XLogP2.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.81
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

(2S,4R,5S)-4-Fluorotetrahydro-N,N,N,5-tetramethyl-2-furanmethanaminium
CID 195699
[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 9990216
[(2R,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10442649
[(2S,5R)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10495976
[(2R,5R)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10591832
[(2S,4S,5S)-4-fluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 15930135
N-[difluoro(oxolan-2-yl)methyl]-N-ethylethanamine
CID 140159611
(2S)-1-(2,2-difluoroethyl)-2-(propan-2-yloxymethyl)pyrrolidine
CID 146652796
(2S)-4,4-difluoro-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 155061244
(2R)-4,4-difluoro-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 156042869
1-(2,2-Difluoroethyl)-2-(propan-2-yloxymethyl)pyrrolidine
CID 162616070
2-(Propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 163270688

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine (CID 107488623) is N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine is CC1CCC(CN(CCBr)CC(F)(F)F)O1.
What is the InChIKey of N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine?
The InChIKey is JXRAOVTZRZUTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO/c1-8-2-3-9(16-8)6-15(5-4-11)7-10(12,13)14/h8-9H,2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine?
N-(2-bromoethyl)-2,2,2-trifluoro-N-[(5-methyloxolan-2-yl)methyl]ethanamine has a molecular weight of 304.15 g/mol, XLogP of 2.81, 5 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-[(5-methyloxolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 107488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).