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

C16H17ClFNS — CID 61207034

IUPAC1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNS/c1-10(14-6-5-12(18)8-15(14)17)19-9-13-7-11-3-2-4-16(11)20-13/h5-8,10,19H,2-4,9H2,1H3
InChIKeyJVSQIGIJSOOHHJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.88
Rot. Bonds4

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

1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine (PubChem CID 61207034) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
PubChem CID61207034
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFNS/c1-10(14-6-5-12(18)8-15(14)17)19-9-13-7-11-3-2-4-16(11)20-13/h5-8,10,19H,2-4,9H2,1H3
InChIKeyJVSQIGIJSOOHHJ-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine (CID 61207034) is 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine is CC(NCc1cc2c(s1)CCC2)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
The InChIKey is JVSQIGIJSOOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-10(14-6-5-12(18)8-15(14)17)19-9-13-7-11-3-2-4-16(11)20-13/h5-8,10,19H,2-4,9H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine?
1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine has a molecular weight of 309.84 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 61207034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).