1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C12H18F3NOS — CID 103148192

IUPAC1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1ccc(CC(N)CCOCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4,9H,2,5-8,16H2,1H3
InChIKeyDVXMSBIPYUQTPX-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.15
Rot. Bonds7

About 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148192) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148192
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1ccc(CC(N)CCOCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4,9H,2,5-8,16H2,1H3
InChIKeyDVXMSBIPYUQTPX-UHFFFAOYSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.15
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-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148192) is 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCc1ccc(CC(N)CCOCC(F)(F)F)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is DVXMSBIPYUQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4,9H,2,5-8,16H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 281.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).