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

C18H20FNO2S — CID 22279842

IUPAC2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cccc(F)c2)s1
InChIInChI=1S/C18H20FNO2S/c1-18(20,13-21)10-9-17-8-7-16(23-17)6-3-11-22-15-5-2-4-14(19)12-15/h2,4-5,7-8,12,21H,9-11,13,20H2,1H3
InChIKeyWITVWXNDEPMBME-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.96
Rot. Bonds6

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

2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279842) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279842
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cccc(F)c2)s1
InChIInChI=1S/C18H20FNO2S/c1-18(20,13-21)10-9-17-8-7-16(23-17)6-3-11-22-15-5-2-4-14(19)12-15/h2,4-5,7-8,12,21H,9-11,13,20H2,1H3
InChIKeyWITVWXNDEPMBME-UHFFFAOYSA-N
XLogP2.96
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10025751
2-Amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10150051
2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10291570
[3-Amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 10477728
[2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448049
[2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448051
2-Amino-4-[5-[4-[(3-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279659
2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279692
2-Amino-4-[5-[4-(3-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279725
2-Amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279742
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one
CID 22279761
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(4-fluorophenoxy)butan-1-one
CID 22279790

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279842) is 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCOc2cccc(F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is WITVWXNDEPMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-18(20,13-21)10-9-17-8-7-16(23-17)6-3-11-22-15-5-2-4-14(19)12-15/h2,4-5,7-8,12,21H,9-11,13,20H2,1H3.
What are the key properties of 2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 333.43 g/mol, XLogP of 2.96, 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-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).