N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H18F5NOS — CID 80723191

IUPACN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCC(F)(F)C(F)(F)F)c(C)s1
InChIInChI=1S/C13H18F5NOS/c1-3-4-19-6-11-5-10(9(2)21-11)7-20-8-12(14,15)13(16,17)18/h5,19H,3-4,6-8H2,1-2H3
InChIKeyALSIGXPSZNSHKY-UHFFFAOYSA-N
MW331.35 g/mol
LogP4.27
Rot. Bonds8

About N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80723191) has the molecular formula C13H18F5NOS and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80723191
Molecular FormulaC13H18F5NOS
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC NameN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCC(F)(F)C(F)(F)F)c(C)s1
InChIInChI=1S/C13H18F5NOS/c1-3-4-19-6-11-5-10(9(2)21-11)7-20-8-12(14,15)13(16,17)18/h5,19H,3-4,6-8H2,1-2H3
InChIKeyALSIGXPSZNSHKY-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80723191) is N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COCC(F)(F)C(F)(F)F)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is ALSIGXPSZNSHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NOS/c1-3-4-19-6-11-5-10(9(2)21-11)7-20-8-12(14,15)13(16,17)18/h5,19H,3-4,6-8H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 331.35 g/mol, XLogP of 4.27, 8 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]propan-1-amine is sourced from PubChem (CID 80723191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).