N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine

C12H23BrF3NO — CID 80691150

IUPACN-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)CCCOCC(F)(F)F
InChIInChI=1S/C12H23BrF3NO/c1-3-11(4-2)17(8-6-13)7-5-9-18-10-12(14,15)16/h11H,3-10H2,1-2H3
InChIKeyXURWTVBSLDXEOD-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.84
Rot. Bonds10

About N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine

N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine (PubChem CID 80691150) has the molecular formula C12H23BrF3NO and a molecular weight of 334.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
PubChem CID80691150
Molecular FormulaC12H23BrF3NO
Molecular Weight334.22 g/mol
Exact Mass333.09
IUPAC NameN-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)CCCOCC(F)(F)F
InChIInChI=1S/C12H23BrF3NO/c1-3-11(4-2)17(8-6-13)7-5-9-18-10-12(14,15)16/h11H,3-10H2,1-2H3
InChIKeyXURWTVBSLDXEOD-UHFFFAOYSA-N
XLogP3.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine (CID 80691150) is N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine is CCC(CC)N(CCBr)CCCOCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The InChIKey is XURWTVBSLDXEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF3NO/c1-3-11(4-2)17(8-6-13)7-5-9-18-10-12(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine has a molecular weight of 334.22 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine is sourced from PubChem (CID 80691150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).