trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid

C13H14F2O2 — CID 155163175

IUPACtrans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC(F)(F)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H14F2O2/c14-13(15)7-6-10(12(16)17)11(8-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyOOJQYBADYCKONC-WDEREUQCSA-N
MW240.25 g/mol
LogP3.29
Rot. Bonds2

About trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid

trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 155163175) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
PubChem CID155163175
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nametrans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC(F)(F)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H14F2O2/c14-13(15)7-6-10(12(16)17)11(8-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyOOJQYBADYCKONC-WDEREUQCSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid (CID 155163175) is trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC(F)(F)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is OOJQYBADYCKONC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14F2O2/c14-13(15)7-6-10(12(16)17)11(8-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid?
trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155163175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).