1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine

C13H20ClF2NOS — CID 103149912

IUPAC1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C13H20ClF2NOS/c1-2-6-17-10(5-7-18-9-13(15)16)8-11-3-4-12(14)19-11/h3-4,10,13,17H,2,5-9H2,1H3
InChIKeyXDFOZPOZOBDUOS-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.98
Rot. Bonds10

About 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine

1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine (PubChem CID 103149912) has the molecular formula C13H20ClF2NOS and a molecular weight of 311.83 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
PubChem CID103149912
Molecular FormulaC13H20ClF2NOS
Molecular Weight311.83 g/mol
Exact Mass311.09
IUPAC Name1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C13H20ClF2NOS/c1-2-6-17-10(5-7-18-9-13(15)16)8-11-3-4-12(14)19-11/h3-4,10,13,17H,2,5-9H2,1H3
InChIKeyXDFOZPOZOBDUOS-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.98
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-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine (CID 103149912) is 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine is CCCNC(CCOCC(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The InChIKey is XDFOZPOZOBDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2NOS/c1-2-6-17-10(5-7-18-9-13(15)16)8-11-3-4-12(14)19-11/h3-4,10,13,17H,2,5-9H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine has a molecular weight of 311.83 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine is sourced from PubChem (CID 103149912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).