N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine

C13H13F2NS — CID 81048547

IUPACN-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine
SMILESFc1cc(F)c2scc(CCNC3CC3)c2c1
InChIInChI=1S/C13H13F2NS/c14-9-5-11-8(3-4-16-10-1-2-10)7-17-13(11)12(15)6-9/h5-7,10,16H,1-4H2
InChIKeyLMFPCCRZTXJDCN-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.47
Rot. Bonds4

About N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine

N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine (PubChem CID 81048547) has the molecular formula C13H13F2NS and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine
PubChem CID81048547
Molecular FormulaC13H13F2NS
Molecular Weight253.32 g/mol
Exact Mass253.07
IUPAC NameN-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine
SMILESFc1cc(F)c2scc(CCNC3CC3)c2c1
InChIInChI=1S/C13H13F2NS/c14-9-5-11-8(3-4-16-10-1-2-10)7-17-13(11)12(15)6-9/h5-7,10,16H,1-4H2
InChIKeyLMFPCCRZTXJDCN-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine (CID 81048547) is N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine is Fc1cc(F)c2scc(CCNC3CC3)c2c1.
What is the InChIKey of N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine?
The InChIKey is LMFPCCRZTXJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NS/c14-9-5-11-8(3-4-16-10-1-2-10)7-17-13(11)12(15)6-9/h5-7,10,16H,1-4H2.
What are the key properties of N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine?
N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine has a molecular weight of 253.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-difluoro-1-benzothiophen-3-yl)ethyl]cyclopropanamine is sourced from PubChem (CID 81048547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).