2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid

C13H13BrF2O2 — CID 166456570

IUPAC2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C13H13BrF2O2/c14-10-3-1-8(2-4-10)11(12(17)18)9-5-6-13(15,16)7-9/h1-4,9,11H,5-7H2,(H,17,18)
InChIKeyTUDGXQOROVJTLK-UHFFFAOYSA-N
MW319.14 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid

2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid (PubChem CID 166456570) has the molecular formula C13H13BrF2O2 and a molecular weight of 319.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
PubChem CID166456570
Molecular FormulaC13H13BrF2O2
Molecular Weight319.14 g/mol
Exact Mass318.01
IUPAC Name2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C13H13BrF2O2/c14-10-3-1-8(2-4-10)11(12(17)18)9-5-6-13(15,16)7-9/h1-4,9,11H,5-7H2,(H,17,18)
InChIKeyTUDGXQOROVJTLK-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid (CID 166456570) is 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid is O=C(O)C(c1ccc(Br)cc1)C1CCC(F)(F)C1.
What is the InChIKey of 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid?
The InChIKey is TUDGXQOROVJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O2/c14-10-3-1-8(2-4-10)11(12(17)18)9-5-6-13(15,16)7-9/h1-4,9,11H,5-7H2,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid?
2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid has a molecular weight of 319.14 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid is sourced from PubChem (CID 166456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).