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

C18H19F2NO2S — CID 22279692

IUPAC2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cc(F)cc(F)c2)s1
InChIInChI=1S/C18H19F2NO2S/c1-18(21,12-22)7-6-17-5-4-16(24-17)3-2-8-23-15-10-13(19)9-14(20)11-15/h4-5,9-11,22H,6-8,12,21H2,1H3
InChIKeyAFGXYUOBCMPMIN-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.10
Rot. Bonds6

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

2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279692) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279692
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cc(F)cc(F)c2)s1
InChIInChI=1S/C18H19F2NO2S/c1-18(21,12-22)7-6-17-5-4-16(24-17)3-2-8-23-15-10-13(19)9-14(20)11-15/h4-5,9-11,22H,6-8,12,21H2,1H3
InChIKeyAFGXYUOBCMPMIN-UHFFFAOYSA-N
XLogP3.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279692) is 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCOc2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is AFGXYUOBCMPMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-18(21,12-22)7-6-17-5-4-16(24-17)3-2-8-23-15-10-13(19)9-14(20)11-15/h4-5,9-11,22H,6-8,12,21H2,1H3.
What are the key properties of 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 351.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).