2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C21H21F6NO2S — CID 22279873

IUPAC2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H21F6NO2S/c1-19(28,13-29)8-7-18-6-5-17(31-18)4-2-3-9-30-16-11-14(20(22,23)24)10-15(12-16)21(25,26)27/h5-6,10-12,29H,3,7-9,13,28H2,1H3
InChIKeyHVHHRWOFLBIKPC-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.25
Rot. Bonds7

About 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279873) has the molecular formula C21H21F6NO2S and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279873
Molecular FormulaC21H21F6NO2S
Molecular Weight465.46 g/mol
Exact Mass465.12
IUPAC Name2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H21F6NO2S/c1-19(28,13-29)8-7-18-6-5-17(31-18)4-2-3-9-30-16-11-14(20(22,23)24)10-15(12-16)21(25,26)27/h5-6,10-12,29H,3,7-9,13,28H2,1H3
InChIKeyHVHHRWOFLBIKPC-UHFFFAOYSA-N
XLogP5.25
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279873) is 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is HVHHRWOFLBIKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO2S/c1-19(28,13-29)8-7-18-6-5-17(31-18)4-2-3-9-30-16-11-14(20(22,23)24)10-15(12-16)21(25,26)27/h5-6,10-12,29H,3,7-9,13,28H2,1H3.
What are the key properties of 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 465.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).