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

C19H22FNO2S — CID 10150051

IUPAC2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3
InChIKeyYQPXWZMNBYNMFA-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.35
Rot. Bonds7

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

2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 10150051) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID10150051
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3
InChIKeyYQPXWZMNBYNMFA-UHFFFAOYSA-N
XLogP3.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.35
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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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)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
2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279805

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 10150051) is 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOc2ccc(F)cc2)s1.
What is the InChIKey of 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is YQPXWZMNBYNMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3.
What are the key properties of 2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 347.46 g/mol, XLogP of 3.35, 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-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 10150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).