N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine

C13H16F5NOS — CID 80723192

IUPACN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F5NOS/c1-8-9(4-11(21-8)5-19-10-2-3-10)6-20-7-12(14,15)13(16,17)18/h4,10,19H,2-3,5-7H2,1H3
InChIKeyUZRXGTNIKTXZDD-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.02
Rot. Bonds7

About N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine

N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80723192) has the molecular formula C13H16F5NOS and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
PubChem CID80723192
Molecular FormulaC13H16F5NOS
Molecular Weight329.33 g/mol
Exact Mass329.09
IUPAC NameN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F5NOS/c1-8-9(4-11(21-8)5-19-10-2-3-10)6-20-7-12(14,15)13(16,17)18/h4,10,19H,2-3,5-7H2,1H3
InChIKeyUZRXGTNIKTXZDD-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine (CID 80723192) is N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COCC(F)(F)C(F)(F)F.
What is the InChIKey of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is UZRXGTNIKTXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NOS/c1-8-9(4-11(21-8)5-19-10-2-3-10)6-20-7-12(14,15)13(16,17)18/h4,10,19H,2-3,5-7H2,1H3.
What are the key properties of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine?
N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 329.33 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80723192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).