4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid

C15H17F3O3 — CID 114512778

IUPAC4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C15H17F3O3/c1-2-7-3-9(10(4-7)15(20)21)14(19)13-11(17)5-8(16)6-12(13)18/h5-7,9-10,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyDULFLEIYSFHWDH-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.27
Rot. Bonds4

About 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid

4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 114512778) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID114512778
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C15H17F3O3/c1-2-7-3-9(10(4-7)15(20)21)14(19)13-11(17)5-8(16)6-12(13)18/h5-7,9-10,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyDULFLEIYSFHWDH-UHFFFAOYSA-N
XLogP3.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512766
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512828
2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 107476727
4-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512775
(3-ethylcyclohexyl)-(2,4,6-trifluorophenyl)methanol
CID 115808567
(2-methyloxolan-3-yl)-(2,4,6-trifluorophenyl)methanol
CID 79763149
2-[(4-bromo-3-fluorophenyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511906
4-ethyl-2-[(4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511373
cis-(1S,2R)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 165353427
cis-(1R,2S)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 130979849
2-[hydroxy(phenyl)methyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392534
2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512884

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid (CID 114512778) is 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(O)c2c(F)cc(F)cc2F)C1.
What is the InChIKey of 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is DULFLEIYSFHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-2-7-3-9(10(4-7)15(20)21)14(19)13-11(17)5-8(16)6-12(13)18/h5-7,9-10,14,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid?
4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).