3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid

C13H19F3O4 — CID 125479072

IUPAC3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H19F3O4/c14-13(15,16)9-2-1-5-12(8-9,6-3-10(17)18)7-4-11(19)20/h9H,1-8H2,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyUTCISKVNONQYFI-VIFPVBQESA-N
MW296.29 g/mol
LogP3.45
Rot. Bonds6

About 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid

3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid (PubChem CID 125479072) has the molecular formula C13H19F3O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
PubChem CID125479072
Molecular FormulaC13H19F3O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H19F3O4/c14-13(15,16)9-2-1-5-12(8-9,6-3-10(17)18)7-4-11(19)20/h9H,1-8H2,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyUTCISKVNONQYFI-VIFPVBQESA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexaneacetic acid, 3,3,5-trimethyl-
CID 102954
3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid
CID 2729448
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
CID 18650021
4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
CID 57134313
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
CID 57180877
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid
CID 57209518
3-(Trifluoromethyl)adamantane-1-carboxylic acid
CID 13197352
2-(4,4-Difluorocyclohexyl)acetic acid
CID 53420743
3,5-Bis(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 2727679
2-Cyclohexyl-2,2-difluoroacetic acid
CID 23365713
(1R,6S)-2,2,6-Trimethylcyclohexanecarboxylic acid
CID 11355731
3-(Trifluoromethyl)cyclohexane-1-carboxylic acid
CID 13642468

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid (CID 125479072) is 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid is O=C(O)CCC1(CCC(=O)O)CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid?
The InChIKey is UTCISKVNONQYFI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F3O4/c14-13(15,16)9-2-1-5-12(8-9,6-3-10(17)18)7-4-11(19)20/h9H,1-8H2,(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid?
3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 125479072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).