5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid

C13H17FO2 — CID 81113888

IUPAC5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
SMILESCc1ccccc1CC(CCCF)C(=O)O
InChIInChI=1S/C13H17FO2/c1-10-5-2-3-6-11(10)9-12(13(15)16)7-4-8-14/h2-3,5-6,12H,4,7-9H2,1H3,(H,15,16)
InChIKeyNVGPDWQQNUPUOO-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.99
Rot. Bonds6

About 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid

5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid (PubChem CID 81113888) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
PubChem CID81113888
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
SMILESCc1ccccc1CC(CCCF)C(=O)O
InChIInChI=1S/C13H17FO2/c1-10-5-2-3-6-11(10)9-12(13(15)16)7-4-8-14/h2-3,5-6,12H,4,7-9H2,1H3,(H,15,16)
InChIKeyNVGPDWQQNUPUOO-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 102856635
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid (CID 81113888) is 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid is Cc1ccccc1CC(CCCF)C(=O)O.
What is the InChIKey of 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid?
The InChIKey is NVGPDWQQNUPUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-10-5-2-3-6-11(10)9-12(13(15)16)7-4-8-14/h2-3,5-6,12H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid?
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 81113888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).