2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid

C13H13BrClFO3 — CID 105399251

IUPAC2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H13BrClFO3/c14-9-5-11(16)8(4-10(9)15)12(17)6-2-1-3-7(6)13(18)19/h4-7,12,17H,1-3H2,(H,18,19)
InChIKeyCXKXUHFOQJYLIK-UHFFFAOYSA-N
MW351.60 g/mol
LogP3.78
Rot. Bonds3

About 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid

2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 105399251) has the molecular formula C13H13BrClFO3 and a molecular weight of 351.60 g/mol. Its IUPAC name is 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
PubChem CID105399251
Molecular FormulaC13H13BrClFO3
Molecular Weight351.60 g/mol
Exact Mass349.97
IUPAC Name2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H13BrClFO3/c14-9-5-11(16)8(4-10(9)15)12(17)6-2-1-3-7(6)13(18)19/h4-7,12,17H,1-3H2,(H,18,19)
InChIKeyCXKXUHFOQJYLIK-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 53.78
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-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 102829020
1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
CID 107182658
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
2-[(4-fluoronaphthalen-1-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979712
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181881
2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 105399247
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512828
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
(4-bromo-5-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 105399546
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
2-(5-bromo-2-fluorophenyl)cyclopentane-1-carboxylic acid
CID 81007752
(4-chloro-2,5-difluorophenyl)-cyclobutylmethanol
CID 115837947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid (CID 105399251) is 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is CXKXUHFOQJYLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFO3/c14-9-5-11(16)8(4-10(9)15)12(17)6-2-1-3-7(6)13(18)19/h4-7,12,17H,1-3H2,(H,18,19).
What are the key properties of 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 351.60 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 105399251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).