(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine

C12H13F2NS — CID 114378284

IUPAC(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine
SMILESCCCc1c(CN)sc2cc(F)c(F)cc12
InChIInChI=1S/C12H13F2NS/c1-2-3-7-8-4-9(13)10(14)5-11(8)16-12(7)6-15/h4-5H,2-3,6,15H2,1H3
InChIKeyNQDHPHCNSIGXEA-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.59
Rot. Bonds3

About (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine

(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine (PubChem CID 114378284) has the molecular formula C12H13F2NS and a molecular weight of 241.31 g/mol. Its IUPAC name is (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine
PubChem CID114378284
Molecular FormulaC12H13F2NS
Molecular Weight241.31 g/mol
Exact Mass241.07
IUPAC Name(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine
SMILESCCCc1c(CN)sc2cc(F)c(F)cc12
InChIInChI=1S/C12H13F2NS/c1-2-3-7-8-4-9(13)10(14)5-11(8)16-12(7)6-15/h4-5H,2-3,6,15H2,1H3
InChIKeyNQDHPHCNSIGXEA-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine (CID 114378284) is (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine is CCCc1c(CN)sc2cc(F)c(F)cc12.
What is the InChIKey of (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine?
The InChIKey is NQDHPHCNSIGXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NS/c1-2-3-7-8-4-9(13)10(14)5-11(8)16-12(7)6-15/h4-5H,2-3,6,15H2,1H3.
What are the key properties of (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine?
(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine has a molecular weight of 241.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 114378284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).