3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine

C17H22FNO2 — CID 114623621

IUPAC3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine
SMILESCC1(C)CC(Oc2ccc(C#CCN)c(F)c2)C(C)(C)O1
InChIInChI=1S/C17H22FNO2/c1-16(2)11-15(17(3,4)21-16)20-13-8-7-12(6-5-9-19)14(18)10-13/h7-8,10,15H,9,11,19H2,1-4H3
InChIKeyHGWZLYWGTKGYMB-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.86
Rot. Bonds2

About 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine

3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine (PubChem CID 114623621) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine
PubChem CID114623621
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine
SMILESCC1(C)CC(Oc2ccc(C#CCN)c(F)c2)C(C)(C)O1
InChIInChI=1S/C17H22FNO2/c1-16(2)11-15(17(3,4)21-16)20-13-8-7-12(6-5-9-19)14(18)10-13/h7-8,10,15H,9,11,19H2,1-4H3
InChIKeyHGWZLYWGTKGYMB-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenoxy)but-2-yn-1-amine
CID 45091178
4-(2-Fluoro-4-pentoxyphenyl)-2-methylbut-3-yn-2-ol
CID 15712239
Triethyl-[4-(2-fluoro-4-methylphenoxy)but-2-ynyl]azanium
CID 21333917
N,N-diethyl-4-(2-fluoro-4-methylphenoxy)but-2-yn-1-amine
CID 22093243
2-[(4-Fluorophenoxy)methyl]-5-[4-[(4-methoxyphenyl)methoxy]but-1-ynyl]oxolane
CID 22986708
2-[(3-Fluoro-4-methylphenoxy)methyl]oxolane
CID 23377277
4-[(3-Fluoro-4-methylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 23377291
(Z)-3-fluoro-2-[(4-propan-2-yloxyphenyl)methyl]prop-2-en-1-amine
CID 25013961
(Z)-3-fluoro-2-[(4-methylphenoxy)methyl]prop-2-en-1-amine
CID 25014335
(E)-3-fluoro-2-[(4-methylphenoxy)methyl]prop-2-en-1-amine
CID 25014343
[3-Fluoro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 28965854
3-Ethoxy-4-[4-[(3-fluorophenyl)methoxy]phenyl]but-3-en-1-amine
CID 57130744

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine (CID 114623621) is 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine is CC1(C)CC(Oc2ccc(C#CCN)c(F)c2)C(C)(C)O1.
What is the InChIKey of 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine?
The InChIKey is HGWZLYWGTKGYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-16(2)11-15(17(3,4)21-16)20-13-8-7-12(6-5-9-19)14(18)10-13/h7-8,10,15H,9,11,19H2,1-4H3.
What are the key properties of 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine?
3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine has a molecular weight of 291.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114623621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).