4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol

C13H20FNO2 — CID 107718883

IUPAC4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol
SMILESC[C@H](N)c1ccc(OCCC(C)(C)O)cc1F
InChIInChI=1S/C13H20FNO2/c1-9(15)11-5-4-10(8-12(11)14)17-7-6-13(2,3)16/h4-5,8-9,16H,6-7,15H2,1-3H3/t9-/m0/s1
InChIKeyWAFJLPDZKMZEHR-VIFPVBQESA-N
MW241.31 g/mol
LogP2.39
Rot. Bonds5

About 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol

4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol (PubChem CID 107718883) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol
PubChem CID107718883
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol
SMILESC[C@H](N)c1ccc(OCCC(C)(C)O)cc1F
InChIInChI=1S/C13H20FNO2/c1-9(15)11-5-4-10(8-12(11)14)17-7-6-13(2,3)16/h4-5,8-9,16H,6-7,15H2,1-3H3/t9-/m0/s1
InChIKeyWAFJLPDZKMZEHR-VIFPVBQESA-N
XLogP2.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833
(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
CID 114209341
1-[2-fluoro-4-(2-phenoxyethoxy)phenyl]ethanamine
CID 107716078
1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanamine
CID 107716293
(1R)-1-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]ethanol
CID 107719914
(1R)-1-(2-fluoro-4-hexoxyphenyl)ethanamine
CID 107718481
1-(2-fluoro-4-heptoxyphenyl)ethanamine
CID 107715824
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
(1R)-1-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanamine
CID 107718394
1-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-3-methoxypropan-2-ol
CID 107718953
(1S)-1-[2-fluoro-4-(2-phenylethoxy)phenyl]ethanamine
CID 107718914
1-[2-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 107715807

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol (CID 107718883) is 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol is C[C@H](N)c1ccc(OCCC(C)(C)O)cc1F.
What is the InChIKey of 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol?
The InChIKey is WAFJLPDZKMZEHR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(15)11-5-4-10(8-12(11)14)17-7-6-13(2,3)16/h4-5,8-9,16H,6-7,15H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol?
4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol has a molecular weight of 241.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 107718883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).