N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine

C14H15F4NS — CID 105156465

IUPACN-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H15F4NS/c1-2-19-11(5-6-14(16,17)18)13-8-9-7-10(15)3-4-12(9)20-13/h3-4,7-8,11,19H,2,5-6H2,1H3
InChIKeyWFDWRPSNCSMCMQ-UHFFFAOYSA-N
MW305.34 g/mol
LogP5.03
Rot. Bonds5

About N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine

N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 105156465) has the molecular formula C14H15F4NS and a molecular weight of 305.34 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID105156465
Molecular FormulaC14H15F4NS
Molecular Weight305.34 g/mol
Exact Mass305.09
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H15F4NS/c1-2-19-11(5-6-14(16,17)18)13-8-9-7-10(15)3-4-12(9)20-13/h3-4,7-8,11,19H,2,5-6H2,1H3
InChIKeyWFDWRPSNCSMCMQ-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-1-(6-fluoro-1-benzothiophen-2-yl)-N-propylbutan-1-amine
CID 104992759
N-ethyl-1-(5-fluoro-1-benzothiophen-2-yl)-2-thiophen-3-ylethanamine
CID 105137624
N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039626
2-(4-bromothiophen-2-yl)-N-ethyl-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105139333
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79992190
N-[(2-chlorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105099912
[1-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutyl]hydrazine
CID 105282766
1-(5-fluoro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 105087174
1-(5-fluoro-1-benzothiophen-2-yl)-2-methyl-N-propylpentan-1-amine
CID 107893741
1-(1-benzothiophen-2-yl)-N-ethylnonan-1-amine
CID 115835557
1-(5-fluoro-1-benzothiophen-2-yl)hexan-1-amine
CID 105129507
[3-ethyl-1-(5-fluoro-1-benzothiophen-2-yl)heptyl]hydrazine
CID 105288337

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine (CID 105156465) is N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine is CCNC(CCC(F)(F)F)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is WFDWRPSNCSMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NS/c1-2-19-11(5-6-14(16,17)18)13-8-9-7-10(15)3-4-12(9)20-13/h3-4,7-8,11,19H,2,5-6H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 105156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).