2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid

C15H18F2O3 — CID 114512766

IUPAC2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)9-3-4-12(16)13(17)7-9/h3-4,7-8,10-11,14,18H,2,5-6H2,1H3,(H,19,20)
InChIKeyNUNLOMNEUHMWSU-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.14
Rot. Bonds4

About 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid

2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512766) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512766
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)9-3-4-12(16)13(17)7-9/h3-4,7-8,10-11,14,18H,2,5-6H2,1H3,(H,19,20)
InChIKeyNUNLOMNEUHMWSU-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512778
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
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512828
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
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826691
(3-ethylcyclopentyl)-(3-fluoro-4-methylphenyl)methanol
CID 107128518
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392547
1,1-bis(3,4-difluorophenyl)pentan-3-one
CID 142067469
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (CID 114512766) is 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is NUNLOMNEUHMWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)9-3-4-12(16)13(17)7-9/h3-4,7-8,10-11,14,18H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).