1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one

C20H24F3NO3S — CID 22279733

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H24F3NO3S/c1-19(24,13-25)10-9-16-7-8-18(28-16)17(26)6-3-11-27-15-5-2-4-14(12-15)20(21,22)23/h2,4-5,7-8,12,25H,3,6,9-11,13,24H2,1H3
InChIKeyMPEIHVLFLJUDEK-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.45
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one (PubChem CID 22279733) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
PubChem CID22279733
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H24F3NO3S/c1-19(24,13-25)10-9-16-7-8-18(28-16)17(26)6-3-11-27-15-5-2-4-14(12-15)20(21,22)23/h2,4-5,7-8,12,25H,3,6,9-11,13,24H2,1H3
InChIKeyMPEIHVLFLJUDEK-UHFFFAOYSA-N
XLogP4.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-Hydroxyphenyl)-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]methanone
CID 90645570
(3-Hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone
CID 90645571
2,2,2-Trifluoro-1-[5-(3-methoxyphenyl)thiophen-2-yl]ethanone
CID 44543403
[5-(3-Ethoxyphenyl)thiophen-2-yl]-(3-hydroxyphenyl)methanone
CID 56928870
[3-Amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448125
2-Amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279742
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one
CID 22279744
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one
CID 22279761
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(4-fluorophenoxy)butan-1-one
CID 22279790
2-Amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279873
2-Amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279883
2-Amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22728168

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one (CID 22279733) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The InChIKey is MPEIHVLFLJUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-19(24,13-25)10-9-16-7-8-18(28-16)17(26)6-3-11-27-15-5-2-4-14(12-15)20(21,22)23/h2,4-5,7-8,12,25H,3,6,9-11,13,24H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one has a molecular weight of 415.48 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one is sourced from PubChem (CID 22279733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).