(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid

C13H14BrClO2 — CID 125466613

IUPAC(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid
SMILESO=C(O)[C@H](c1ccc(Br)c(Cl)c1)C1CCCC1
InChIInChI=1S/C13H14BrClO2/c14-10-6-5-9(7-11(10)15)12(13(16)17)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,16,17)/t12-/m0/s1
InChIKeyIIDWDHMWWFOCTN-LBPRGKRZSA-N
MW317.61 g/mol
LogP4.46
Rot. Bonds3

About (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid

(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid (PubChem CID 125466613) has the molecular formula C13H14BrClO2 and a molecular weight of 317.61 g/mol. Its IUPAC name is (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid
PubChem CID125466613
Molecular FormulaC13H14BrClO2
Molecular Weight317.61 g/mol
Exact Mass315.99
IUPAC Name(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid
SMILESO=C(O)[C@H](c1ccc(Br)c(Cl)c1)C1CCCC1
InChIInChI=1S/C13H14BrClO2/c14-10-6-5-9(7-11(10)15)12(13(16)17)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,16,17)/t12-/m0/s1
InChIKeyIIDWDHMWWFOCTN-LBPRGKRZSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid?
The IUPAC name of (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid (CID 125466613) is (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid.
What is the SMILES notation for (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid?
The canonical SMILES for (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid is O=C(O)[C@H](c1ccc(Br)c(Cl)c1)C1CCCC1.
What is the InChIKey of (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid?
The InChIKey is IIDWDHMWWFOCTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14BrClO2/c14-10-6-5-9(7-11(10)15)12(13(16)17)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid?
(2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid has a molecular weight of 317.61 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-3-chlorophenyl)-2-cyclopentylacetic acid is sourced from PubChem (CID 125466613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).