(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

C13H13BrF2O2 — CID 172618502

IUPAC(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrF2O2/c14-9-3-1-8(2-4-9)11-7-13(15,16)6-5-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyRFKVMJYRIQFXSW-DTIOYNMSSA-N
MW319.14 g/mol
LogP4.05
Rot. Bonds2

About (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 172618502) has the molecular formula C13H13BrF2O2 and a molecular weight of 319.14 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID172618502
Molecular FormulaC13H13BrF2O2
Molecular Weight319.14 g/mol
Exact Mass318.01
IUPAC Name(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrF2O2/c14-9-3-1-8(2-4-9)11-7-13(15,16)6-5-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)/t10?,11-/m0/s1
InChIKeyRFKVMJYRIQFXSW-DTIOYNMSSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 172618502) is (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(F)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is RFKVMJYRIQFXSW-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H13BrF2O2/c14-9-3-1-8(2-4-9)11-7-13(15,16)6-5-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 319.14 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).