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

C14H21F4NOS — CID 80720951

IUPAC2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCc1sc(CNCC(C)C)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C14H21F4NOS/c1-9(2)5-19-6-12-4-11(10(3)21-12)7-20-8-14(17,18)13(15)16/h4,9,13,19H,5-8H2,1-3H3
InChIKeyIHOLFLHSUAFDLD-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.22
Rot. Bonds9

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

2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80720951) has the molecular formula C14H21F4NOS and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80720951
Molecular FormulaC14H21F4NOS
Molecular Weight327.39 g/mol
Exact Mass327.13
IUPAC Name2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCc1sc(CNCC(C)C)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C14H21F4NOS/c1-9(2)5-19-6-12-4-11(10(3)21-12)7-20-8-14(17,18)13(15)16/h4,9,13,19H,5-8H2,1-3H3
InChIKeyIHOLFLHSUAFDLD-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.22
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 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80720951) is 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is Cc1sc(CNCC(C)C)cc1COCC(F)(F)C(F)F.
What is the InChIKey of 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is IHOLFLHSUAFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F4NOS/c1-9(2)5-19-6-12-4-11(10(3)21-12)7-20-8-14(17,18)13(15)16/h4,9,13,19H,5-8H2,1-3H3.
What are the key properties of 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 327.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80720951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).