N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine

C14H20F3NS — CID 104992809

IUPACN-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-2-18-11(7-8-14(15,16)17)13-9-10-5-3-4-6-12(10)19-13/h9,11,18H,2-8H2,1H3
InChIKeyVZYOPHHJLMVTBN-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.62
Rot. Bonds5

About N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine

N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 104992809) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID104992809
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20F3NS/c1-2-18-11(7-8-14(15,16)17)13-9-10-5-3-4-6-12(10)19-13/h9,11,18H,2-8H2,1H3
InChIKeyVZYOPHHJLMVTBN-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (CID 104992809) is N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is CCNC(CCC(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is VZYOPHHJLMVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-2-18-11(7-8-14(15,16)17)13-9-10-5-3-4-6-12(10)19-13/h9,11,18H,2-8H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.62, 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-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 104992809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).