N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

C9H17BrF3NO — CID 107488353

IUPACN-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyHYAUGZAQGCLTRJ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.67
Rot. Bonds8

About N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 107488353) has the molecular formula C9H17BrF3NO and a molecular weight of 292.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID107488353
Molecular FormulaC9H17BrF3NO
Molecular Weight292.14 g/mol
Exact Mass291.04
IUPAC NameN-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyHYAUGZAQGCLTRJ-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
CID 107488181
N-(2-bromoethyl)-3-ethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488389
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488246
N-(2-bromoethyl)-3-methoxy-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488262
N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 107489026
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
CID 107488601
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 107488340
N-(2-bromoethyl)-N-(2-ethylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 107488447
N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 80668783
2-[2-hydroxyethyl(5-methoxypentyl)amino]ethanol
CID 146845725
N-(2-bromoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 80673197

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 107488353) is N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is COCCCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is HYAUGZAQGCLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 292.14 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 107488353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).