2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid

C13H21F3O3 — CID 84739030

IUPAC2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid
SMILESCC(CC1CCC(CC(O)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H21F3O3/c1-8(12(18)19)6-9-2-4-10(5-3-9)7-11(17)13(14,15)16/h8-11,17H,2-7H2,1H3,(H,18,19)
InChIKeyVAIVDKASZOTNKR-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.22
Rot. Bonds5

About 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid

2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid (PubChem CID 84739030) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid
PubChem CID84739030
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid
SMILESCC(CC1CCC(CC(O)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H21F3O3/c1-8(12(18)19)6-9-2-4-10(5-3-9)7-11(17)13(14,15)16/h8-11,17H,2-7H2,1H3,(H,18,19)
InChIKeyVAIVDKASZOTNKR-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-fluorocyclohexyl)-2-methylpropanoic acid
CID 170263321
(2R)-1,1,1-trifluoro-3-(4-methylcyclohexyl)propan-2-ol
CID 130596537
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
2-methyl-3-(4-piperidin-1-ylcyclohexyl)propanoic acid
CID 90470018
3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol
CID 84738487
4-(4-fluorocyclohexyl)-2-methylbutanoic acid
CID 84733885
2-methyl-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
CID 155822728
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid
CID 140513988
3-(1-cyclopentylpropan-2-ylamino)-1,1,1-trifluoropropan-2-ol
CID 115755879
2-(cyclopropylmethyl)-3-oxobutanoic acid
CID 135150499
3-(2-fluorocyclohexyl)-2-methylpropanoic acid
CID 84732893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid (CID 84739030) is 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid is CC(CC1CCC(CC(O)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid?
The InChIKey is VAIVDKASZOTNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-8(12(18)19)6-9-2-4-10(5-3-9)7-11(17)13(14,15)16/h8-11,17H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid?
2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 84739030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).