cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid

C14H15F3O4 — CID 68673345

IUPACcis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccc(OC(F)(F)F)cc2)CCCC[C@H]1O
InChIInChI=1S/C14H15F3O4/c15-14(16,17)21-10-6-4-9(5-7-10)13(12(19)20)8-2-1-3-11(13)18/h4-7,11,18H,1-3,8H2,(H,19,20)/t11-,13+/m1/s1
InChIKeyRECHVOKHGMHYQX-YPMHNXCESA-N
MW304.26 g/mol
LogP2.84
Rot. Bonds3

About cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 68673345) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
PubChem CID68673345
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Namecis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccc(OC(F)(F)F)cc2)CCCC[C@H]1O
InChIInChI=1S/C14H15F3O4/c15-14(16,17)21-10-6-4-9(5-7-10)13(12(19)20)8-2-1-3-11(13)18/h4-7,11,18H,1-3,8H2,(H,19,20)/t11-,13+/m1/s1
InChIKeyRECHVOKHGMHYQX-YPMHNXCESA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid (CID 68673345) is cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid is O=C(O)[C@]1(c2ccc(OC(F)(F)F)cc2)CCCC[C@H]1O.
What is the InChIKey of cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is RECHVOKHGMHYQX-YPMHNXCESA-N. The full InChI is InChI=1S/C14H15F3O4/c15-14(16,17)21-10-6-4-9(5-7-10)13(12(19)20)8-2-1-3-11(13)18/h4-7,11,18H,1-3,8H2,(H,19,20)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).