2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C20H24FNOS — CID 10308870

IUPAC2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1
InChIInChI=1S/C20H24FNOS/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12,23H,2-3,5,13-15,22H2,1H3
InChIKeyZWYNWEPVACMNOC-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.90
Rot. Bonds7

About 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 10308870) has the molecular formula C20H24FNOS and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID10308870
Molecular FormulaC20H24FNOS
Molecular Weight345.48 g/mol
Exact Mass345.16
IUPAC Name2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1
InChIInChI=1S/C20H24FNOS/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12,23H,2-3,5,13-15,22H2,1H3
InChIKeyZWYNWEPVACMNOC-UHFFFAOYSA-N
XLogP3.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 10308870) is 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1.
What is the InChIKey of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is ZWYNWEPVACMNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNOS/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12,23H,2-3,5,13-15,22H2,1H3.
What are the key properties of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 345.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 10308870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).