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

C13H18F5NOS — CID 80723190

IUPACN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCc1sc(CNC(C)C)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NOS/c1-8(2)19-5-11-4-10(9(3)21-11)6-20-7-12(14,15)13(16,17)18/h4,8,19H,5-7H2,1-3H3
InChIKeyDOXDYXOUTFPRAT-UHFFFAOYSA-N
MW331.35 g/mol
LogP4.27
Rot. Bonds7

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

N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine (PubChem CID 80723190) 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-2-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine
PubChem CID80723190
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-2-amine
SMILESCc1sc(CNC(C)C)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NOS/c1-8(2)19-5-11-4-10(9(3)21-11)6-20-7-12(14,15)13(16,17)18/h4,8,19H,5-7H2,1-3H3
InChIKeyDOXDYXOUTFPRAT-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': '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-2-amine?
The IUPAC name of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine (CID 80723190) is N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine is Cc1sc(CNC(C)C)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]propan-2-amine?
The InChIKey is DOXDYXOUTFPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NOS/c1-8(2)19-5-11-4-10(9(3)21-11)6-20-7-12(14,15)13(16,17)18/h4,8,19H,5-7H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
N-[[5-methyl-4-(2,2,3,3,3-pentafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 331.35 g/mol, XLogP of 4.27, 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]propan-2-amine is sourced from PubChem (CID 80723190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).