1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine

C16H17BrFNS — CID 61207226

IUPAC1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNS/c1-10(11-5-6-15(18)14(17)8-11)19-9-13-7-12-3-2-4-16(12)20-13/h5-8,10,19H,2-4,9H2,1H3
InChIKeyQIRTVJOOXOTPJW-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.99
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine

1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine (PubChem CID 61207226) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
PubChem CID61207226
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNS/c1-10(11-5-6-15(18)14(17)8-11)19-9-13-7-12-3-2-4-16(12)20-13/h5-8,10,19H,2-4,9H2,1H3
InChIKeyQIRTVJOOXOTPJW-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine with MolForge

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 61208351
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 63452368
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
CID 61206837
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 61207957
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 102832045
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63452712
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644
1-(3-bromo-4-fluorophenyl)-N-[(3-bromophenyl)methyl]ethanamine
CID 61401322
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-ethylphenyl)propan-1-amine
CID 63452238
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutan-2-amine
CID 115717106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine (CID 61207226) is 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine is CC(NCc1cc2c(s1)CCC2)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The InChIKey is QIRTVJOOXOTPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-10(11-5-6-15(18)14(17)8-11)19-9-13-7-12-3-2-4-16(12)20-13/h5-8,10,19H,2-4,9H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine has a molecular weight of 354.29 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 61207226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).