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

C15H17BrF2O3 — CID 114512828

IUPAC2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C15H17BrF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-13(18)11(16)6-12(10)17/h5-9,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyHRAGYNVFZNNQRS-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.90
Rot. Bonds4

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

2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512828) has the molecular formula C15H17BrF2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512828
Molecular FormulaC15H17BrF2O3
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC Name2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(O)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C15H17BrF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-13(18)11(16)6-12(10)17/h5-9,14,19H,2-4H2,1H3,(H,20,21)
InChIKeyHRAGYNVFZNNQRS-UHFFFAOYSA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.90
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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Related Compounds

2-[(2-chloro-4,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 107476727
4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512778
2-[(3,4-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512766
(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol
CID 79763696
2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 105399251
4-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512775
2-[(4-bromo-3-fluorophenyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511906
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392572
2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512487
4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297845
trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 141381096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid (CID 114512828) is 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(O)c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is HRAGYNVFZNNQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2O3/c1-2-7-3-8(9(4-7)15(20)21)14(19)10-5-13(18)11(16)6-12(10)17/h5-9,14,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid?
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 363.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).