1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine

C13H21F2NOS — CID 103207846

IUPAC1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine
SMILESCC(C)(C)c1ccc(C(N)CCOCC(F)F)s1
InChIInChI=1S/C13H21F2NOS/c1-13(2,3)11-5-4-10(18-11)9(16)6-7-17-8-12(14)15/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyOJYMAISHEIQIBB-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine

1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine (PubChem CID 103207846) has the molecular formula C13H21F2NOS and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine
PubChem CID103207846
Molecular FormulaC13H21F2NOS
Molecular Weight277.38 g/mol
Exact Mass277.13
IUPAC Name1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine
SMILESCC(C)(C)c1ccc(C(N)CCOCC(F)F)s1
InChIInChI=1S/C13H21F2NOS/c1-13(2,3)11-5-4-10(18-11)9(16)6-7-17-8-12(14)15/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyOJYMAISHEIQIBB-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine (CID 103207846) is 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine is CC(C)(C)c1ccc(C(N)CCOCC(F)F)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine?
The InChIKey is OJYMAISHEIQIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NOS/c1-13(2,3)11-5-4-10(18-11)9(16)6-7-17-8-12(14)15/h4-5,9,12H,6-8,16H2,1-3H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine?
1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine has a molecular weight of 277.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).