3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine

C14H19F2NS — CID 168763860

IUPAC3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine
SMILESCCNC(C)C(c1ccc2c(c1)CCS2)C(F)F
InChIInChI=1S/C14H19F2NS/c1-3-17-9(2)13(14(15)16)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyRZTNZRTUSRKBBA-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.68
Rot. Bonds5

About 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine

3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine (PubChem CID 168763860) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine
PubChem CID168763860
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine
SMILESCCNC(C)C(c1ccc2c(c1)CCS2)C(F)F
InChIInChI=1S/C14H19F2NS/c1-3-17-9(2)13(14(15)16)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyRZTNZRTUSRKBBA-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.68
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)-N-ethyl-4,4-difluorobutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine (CID 168763860) is 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine is CCNC(C)C(c1ccc2c(c1)CCS2)C(F)F.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine?
The InChIKey is RZTNZRTUSRKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-3-17-9(2)13(14(15)16)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine?
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethyl-4,4-difluorobutan-2-amine has a molecular weight of 271.38 g/mol, XLogP of 3.68, 5 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)-N-ethyl-4,4-difluorobutan-2-amine is sourced from PubChem (CID 168763860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).