2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid

C14H19FO3 — CID 79419187

IUPAC2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
SMILESCC(C)(O)CCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FO3/c1-14(2,18)8-7-11(13(16)17)9-10-3-5-12(15)6-4-10/h3-6,11,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyWVJDHWZZNRRAFG-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid

2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid (PubChem CID 79419187) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
PubChem CID79419187
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
SMILESCC(C)(O)CCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FO3/c1-14(2,18)8-7-11(13(16)17)9-10-3-5-12(15)6-4-10/h3-6,11,18H,7-9H2,1-2H3,(H,16,17)
InChIKeyWVJDHWZZNRRAFG-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
CID 104808847
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
CID 154888280
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid (CID 79419187) is 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid is CC(C)(O)CCC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid?
The InChIKey is WVJDHWZZNRRAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-14(2,18)8-7-11(13(16)17)9-10-3-5-12(15)6-4-10/h3-6,11,18H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid?
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid has a molecular weight of 254.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 79419187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).