N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

C14H20BrF3N2 — CID 102770001

IUPACN-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCNCc1ccc(CN(CC)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H20BrF3N2/c1-3-19-8-11-5-6-12(13(15)7-11)9-20(4-2)10-14(16,17)18/h5-7,19H,3-4,8-10H2,1-2H3
InChIKeyGNRJIVLJLUCUCW-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.94
Rot. Bonds7

About N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (PubChem CID 102770001) has the molecular formula C14H20BrF3N2 and a molecular weight of 353.23 g/mol. Its IUPAC name is N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
PubChem CID102770001
Molecular FormulaC14H20BrF3N2
Molecular Weight353.23 g/mol
Exact Mass352.08
IUPAC NameN-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCNCc1ccc(CN(CC)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H20BrF3N2/c1-3-19-8-11-5-6-12(13(15)7-11)9-20(4-2)10-14(16,17)18/h5-7,19H,3-4,8-10H2,1-2H3
InChIKeyGNRJIVLJLUCUCW-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bretylium
CID 2431
2-Bromo-N-methylbenzylamine
CID 522360
Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
N-(3-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834406
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590
Benzenemethanamine, 3-bromo-N-butyl-
CID 457591
Benzenemethanamine, 2-bromo-N-ethyl-
CID 485401
Benzenemethanamine, 2-bromo-N-butyl-
CID 485402
Benzenemethanamine, 4-bromo-N-butyl-
CID 485403
1-(3-Bromobenzyl)piperazine
CID 876852
N-(3-bromobenzyl)-N-pentylamine
CID 11958382

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (CID 102770001) is N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is CCNCc1ccc(CN(CC)CC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The InChIKey is GNRJIVLJLUCUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2/c1-3-19-8-11-5-6-12(13(15)7-11)9-20(4-2)10-14(16,17)18/h5-7,19H,3-4,8-10H2,1-2H3.
What are the key properties of N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine has a molecular weight of 353.23 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 102770001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).