3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine

C14H20FNS — CID 168763856

IUPAC3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine
SMILESCCC(F)(c1ccc2c(c1)CCS2)C(C)NC
InChIInChI=1S/C14H20FNS/c1-4-14(15,10(2)16-3)12-5-6-13-11(9-12)7-8-17-13/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyPZBXBANBWDQZQL-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.52
Rot. Bonds4

About 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine

3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine (PubChem CID 168763856) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine
PubChem CID168763856
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine
SMILESCCC(F)(c1ccc2c(c1)CCS2)C(C)NC
InChIInChI=1S/C14H20FNS/c1-4-14(15,10(2)16-3)12-5-6-13-11(9-12)7-8-17-13/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyPZBXBANBWDQZQL-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine (CID 168763856) is 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine is CCC(F)(c1ccc2c(c1)CCS2)C(C)NC.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine?
The InChIKey is PZBXBANBWDQZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-4-14(15,10(2)16-3)12-5-6-13-11(9-12)7-8-17-13/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine?
3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine has a molecular weight of 253.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3-fluoro-N-methylpentan-2-amine is sourced from PubChem (CID 168763856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).