4-(4-fluorocyclohexyl)-2-methylbutanoic acid

C11H19FO2 — CID 84733885

IUPAC4-(4-fluorocyclohexyl)-2-methylbutanoic acid
SMILESCC(CCC1CCC(F)CC1)C(=O)O
InChIInChI=1S/C11H19FO2/c1-8(11(13)14)2-3-9-4-6-10(12)7-5-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeySJAOSWQCRKGUBG-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.02
Rot. Bonds4

About 4-(4-fluorocyclohexyl)-2-methylbutanoic acid

4-(4-fluorocyclohexyl)-2-methylbutanoic acid (PubChem CID 84733885) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is 4-(4-fluorocyclohexyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-fluorocyclohexyl)-2-methylbutanoic acid
PubChem CID84733885
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Name4-(4-fluorocyclohexyl)-2-methylbutanoic acid
SMILESCC(CCC1CCC(F)CC1)C(=O)O
InChIInChI=1S/C11H19FO2/c1-8(11(13)14)2-3-9-4-6-10(12)7-5-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeySJAOSWQCRKGUBG-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-(4-fluorocyclohexyl)-2-methylpropanoic acid
CID 170263321
2-methyl-4-piperidin-4-ylbutanoic acid;hydrochloride
CID 162322945
2-(4-cyclopropylbutan-2-ylamino)hexanoic acid
CID 122039580
4-cyclopropyl-2-methyl-1-phenylbutan-1-one
CID 104845058
3-(4-cyclopropylbutan-2-ylamino)-2-methyl-3-oxopropanoic acid
CID 122066546
2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid
CID 84739030
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
2-methyl-4-(2,2,3-trimethylcyclopentyl)butanoic acid
CID 141216696
2-(2-cyclopentylethyl)propanedioic acid
CID 23186368
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid
CID 142651191
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorocyclohexyl)-2-methylbutanoic acid?
The IUPAC name of 4-(4-fluorocyclohexyl)-2-methylbutanoic acid (CID 84733885) is 4-(4-fluorocyclohexyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-fluorocyclohexyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-fluorocyclohexyl)-2-methylbutanoic acid is CC(CCC1CCC(F)CC1)C(=O)O.
What is the InChIKey of 4-(4-fluorocyclohexyl)-2-methylbutanoic acid?
The InChIKey is SJAOSWQCRKGUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-8(11(13)14)2-3-9-4-6-10(12)7-5-9/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-fluorocyclohexyl)-2-methylbutanoic acid?
4-(4-fluorocyclohexyl)-2-methylbutanoic acid has a molecular weight of 202.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorocyclohexyl)-2-methylbutanoic acid is sourced from PubChem (CID 84733885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).