4-(3-fluorophenyl)-2,3-dimethylbutanoic acid

C12H15FO2 — CID 81008506

IUPAC4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1cccc(F)c1)C(C)C(=O)O
InChIInChI=1S/C12H15FO2/c1-8(9(2)12(14)15)6-10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3,(H,14,15)
InChIKeyGMBXAMVNXPULRI-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.72
Rot. Bonds4

About 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid

4-(3-fluorophenyl)-2,3-dimethylbutanoic acid (PubChem CID 81008506) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
PubChem CID81008506
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1cccc(F)c1)C(C)C(=O)O
InChIInChI=1S/C12H15FO2/c1-8(9(2)12(14)15)6-10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3,(H,14,15)
InChIKeyGMBXAMVNXPULRI-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid (CID 81008506) is 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid is CC(Cc1cccc(F)c1)C(C)C(=O)O.
What is the InChIKey of 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid?
The InChIKey is GMBXAMVNXPULRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-8(9(2)12(14)15)6-10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid?
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 81008506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).