N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

C13H17F2NS — CID 83049043

IUPACN-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1Sc2c(F)cc(F)cc2C1NCC
InChIInChI=1S/C13H17F2NS/c1-3-5-11-12(16-4-2)9-6-8(14)7-10(15)13(9)17-11/h6-7,11-12,16H,3-5H2,1-2H3
InChIKeyJWZMWWHUWRHXKR-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.89
Rot. Bonds4

About N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 83049043) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID83049043
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC NameN-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1Sc2c(F)cc(F)cc2C1NCC
InChIInChI=1S/C13H17F2NS/c1-3-5-11-12(16-4-2)9-6-8(14)7-10(15)13(9)17-11/h6-7,11-12,16H,3-5H2,1-2H3
InChIKeyJWZMWWHUWRHXKR-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (CID 83049043) is N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is CCCC1Sc2c(F)cc(F)cc2C1NCC.
What is the InChIKey of N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is JWZMWWHUWRHXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c1-3-5-11-12(16-4-2)9-6-8(14)7-10(15)13(9)17-11/h6-7,11-12,16H,3-5H2,1-2H3.
What are the key properties of N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 257.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 83049043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).