2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C15H21FO3 — CID 112590740

IUPAC2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FO3/c1-15(2,3)19-9-8-12(14(17)18)10-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3,(H,17,18)
InChIKeyKMABJYYLIUNQJN-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.27
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 112590740) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID112590740
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FO3/c1-15(2,3)19-9-8-12(14(17)18)10-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3,(H,17,18)
InChIKeyKMABJYYLIUNQJN-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-[[2-(2,3-difluorophenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533646
1-(2-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-2-one
CID 112588325
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
CID 115943381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 112590740) is 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OCCC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is KMABJYYLIUNQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-15(2,3)19-9-8-12(14(17)18)10-11-6-4-5-7-13(11)16/h4-7,12H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 268.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 112590740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).