1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C12H17ClF3NOS — CID 103148560

IUPAC1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClF3NOS/c1-2-17-9(5-6-18-8-12(14,15)16)7-10-3-4-11(13)19-10/h3-4,9,17H,2,5-8H2,1H3
InChIKeyYVBCECSLOLGOGD-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.89
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148560) has the molecular formula C12H17ClF3NOS and a molecular weight of 315.79 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148560
Molecular FormulaC12H17ClF3NOS
Molecular Weight315.79 g/mol
Exact Mass315.07
IUPAC Name1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClF3NOS/c1-2-17-9(5-6-18-8-12(14,15)16)7-10-3-4-11(13)19-10/h3-4,9,17H,2,5-8H2,1H3
InChIKeyYVBCECSLOLGOGD-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.89
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)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148560) is 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCNC(CCOCC(F)(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is YVBCECSLOLGOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3NOS/c1-2-17-9(5-6-18-8-12(14,15)16)7-10-3-4-11(13)19-10/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-chlorothiophen-2-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 315.79 g/mol, XLogP of 3.89, 8 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)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).