2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C20H24FNOS — CID 22279653

IUPAC2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2cccc(F)c2)s1
InChIInChI=1S/C20H24FNOS/c1-20(22,15-23)13-12-19-11-10-18(24-19)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-11,14,23H,2-3,6,12-13,15,22H2,1H3
InChIKeyHLOLPNKTJCJJFA-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.90
Rot. Bonds7

About 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279653) has the molecular formula C20H24FNOS and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279653
Molecular FormulaC20H24FNOS
Molecular Weight345.48 g/mol
Exact Mass345.16
IUPAC Name2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2cccc(F)c2)s1
InChIInChI=1S/C20H24FNOS/c1-20(22,15-23)13-12-19-11-10-18(24-19)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-11,14,23H,2-3,6,12-13,15,22H2,1H3
InChIKeyHLOLPNKTJCJJFA-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-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279653) is 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCc2cccc(F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is HLOLPNKTJCJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNOS/c1-20(22,15-23)13-12-19-11-10-18(24-19)9-4-2-3-6-16-7-5-8-17(21)14-16/h5,7-8,10-11,14,23H,2-3,6,12-13,15,22H2,1H3.
What are the key properties of 2-amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[5-(3-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-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).