1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C14H15BrF3NOS — CID 103207804

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C14H15BrF3NOS/c1-19-12(5-6-20-8-14(16,17)18)10-7-21-13-9(10)3-2-4-11(13)15/h2-4,7,12,19H,5-6,8H2,1H3
InChIKeyNVEMNUIMBDICOT-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.89
Rot. Bonds6

About 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207804) has the molecular formula C14H15BrF3NOS and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207804
Molecular FormulaC14H15BrF3NOS
Molecular Weight382.25 g/mol
Exact Mass381.00
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C14H15BrF3NOS/c1-19-12(5-6-20-8-14(16,17)18)10-7-21-13-9(10)3-2-4-11(13)15/h2-4,7,12,19H,5-6,8H2,1H3
InChIKeyNVEMNUIMBDICOT-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207804) is 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CNC(CCOCC(F)(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is NVEMNUIMBDICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NOS/c1-19-12(5-6-20-8-14(16,17)18)10-7-21-13-9(10)3-2-4-11(13)15/h2-4,7,12,19H,5-6,8H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 382.25 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).