2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid

C15H17ClF2O3 — CID 107476727

IUPAC2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C15H17ClF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-12(17)13(18)6-11(10)16/h5-9,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyDGCCGIXQAXEXTQ-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.79
Rot. Bonds4

About 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid

2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 107476727) has the molecular formula C15H17ClF2O3 and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID107476727
Molecular FormulaC15H17ClF2O3
Molecular Weight318.75 g/mol
Exact Mass318.08
IUPAC Name2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C15H17ClF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-12(17)13(18)6-11(10)16/h5-9,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyDGCCGIXQAXEXTQ-UHFFFAOYSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (CID 107476727) is 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is DGCCGIXQAXEXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-12(17)13(18)6-11(10)16/h5-9,14,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 318.75 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 107476727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).