trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid

C13H13BrF2O2 — CID 11537016

IUPACtrans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1Br
InChIInChI=1S/C13H13BrF2O2/c14-11-4-2-1-3-9(11)8-5-6-13(15,16)7-10(8)12(17)18/h1-4,8,10H,5-7H2,(H,17,18)/t8-,10+/m0/s1
InChIKeyMYNZJROVUABSOU-WCBMZHEXSA-N
MW319.14 g/mol
LogP4.05
Rot. Bonds2

About trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid (PubChem CID 11537016) has the molecular formula C13H13BrF2O2 and a molecular weight of 319.14 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid
PubChem CID11537016
Molecular FormulaC13H13BrF2O2
Molecular Weight319.14 g/mol
Exact Mass318.01
IUPAC Nametrans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1Br
InChIInChI=1S/C13H13BrF2O2/c14-11-4-2-1-3-9(11)8-5-6-13(15,16)7-10(8)12(17)18/h1-4,8,10H,5-7H2,(H,17,18)/t8-,10+/m0/s1
InChIKeyMYNZJROVUABSOU-WCBMZHEXSA-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 trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid (CID 11537016) is trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1Br.
What is the InChIKey of trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid?
The InChIKey is MYNZJROVUABSOU-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H13BrF2O2/c14-11-4-2-1-3-9(11)8-5-6-13(15,16)7-10(8)12(17)18/h1-4,8,10H,5-7H2,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(2-bromophenyl)-5,5-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 trans-(1R,2R)-2-(2-bromophenyl)-5,5-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 11537016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).