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

C19H21F2NO2S — CID 22279860

IUPAC2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H21F2NO2S/c1-19(22,13-23)10-9-16-7-6-15(25-16)4-2-3-11-24-14-5-8-17(20)18(21)12-14/h5-8,12,23H,3,9-11,13,22H2,1H3
InChIKeyXXOHHNBKBFEOOK-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.49
Rot. Bonds7

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

2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279860) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279860
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H21F2NO2S/c1-19(22,13-23)10-9-16-7-6-15(25-16)4-2-3-11-24-14-5-8-17(20)18(21)12-14/h5-8,12,23H,3,9-11,13,22H2,1H3
InChIKeyXXOHHNBKBFEOOK-UHFFFAOYSA-N
XLogP3.49
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.49
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-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279860) is 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is XXOHHNBKBFEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-19(22,13-23)10-9-16-7-6-15(25-16)4-2-3-11-24-14-5-8-17(20)18(21)12-14/h5-8,12,23H,3,9-11,13,22H2,1H3.
What are the key properties of 2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 365.45 g/mol, XLogP of 3.49, 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-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).