2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine

C16H17ClFNS — CID 103043340

IUPAC2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCC2
InChIInChI=1S/C16H17ClFNS/c1-19-14(8-10-5-6-13(18)12(17)7-10)16-9-11-3-2-4-15(11)20-16/h5-7,9,14,19H,2-4,8H2,1H3
InChIKeyVOQURXWATWXSCQ-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.53
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine

2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine (PubChem CID 103043340) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine
PubChem CID103043340
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCC2
InChIInChI=1S/C16H17ClFNS/c1-19-14(8-10-5-6-13(18)12(17)7-10)16-9-11-3-2-4-15(11)20-16/h5-7,9,14,19H,2-4,8H2,1H3
InChIKeyVOQURXWATWXSCQ-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine (CID 103043340) is 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine?
The InChIKey is VOQURXWATWXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-19-14(8-10-5-6-13(18)12(17)7-10)16-9-11-3-2-4-15(11)20-16/h5-7,9,14,19H,2-4,8H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine?
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine has a molecular weight of 309.84 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 103043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).