2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid

C13H15FO3 — CID 82388803

IUPAC2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C13H15FO3/c14-11-3-1-9(2-4-11)12(13(15)16)10-5-7-17-8-6-10/h1-4,10,12H,5-8H2,(H,15,16)
InChIKeyUXPQGVIPYZWYBW-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid

2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid (PubChem CID 82388803) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid
PubChem CID82388803
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C13H15FO3/c14-11-3-1-9(2-4-11)12(13(15)16)10-5-7-17-8-6-10/h1-4,10,12H,5-8H2,(H,15,16)
InChIKeyUXPQGVIPYZWYBW-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
2-(2-hydroxyphenyl)-2-(oxan-4-yl)acetic acid
CID 105497526
2-cyclopropyl-2-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 110355345
methyl 2-cyclopropyl-2-(4-fluorophenyl)acetate
CID 82077609
1-(4-fluorophenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62907400
(2S)-2-(4-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
CID 10657508
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
CID 155956084
2-cyclopropyl-2-(4-fluorophenyl)-N-(2-morpholin-4-yl-3-phenylpropyl)acetamide
CID 110420949

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid (CID 82388803) is 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid is O=C(O)C(c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid?
The InChIKey is UXPQGVIPYZWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c14-11-3-1-9(2-4-11)12(13(15)16)10-5-7-17-8-6-10/h1-4,10,12H,5-8H2,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid?
2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid has a molecular weight of 238.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 82388803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).