2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde

C9H13F3O2 — CID 84734422

IUPAC2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde
SMILESO=CCC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(14)4-1-2-7(6-8)3-5-13/h5,7,14H,1-4,6H2
InChIKeyFQOTXXBKWRXTJY-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds2

About 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde

2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde (PubChem CID 84734422) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde
PubChem CID84734422
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde
SMILESO=CCC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(14)4-1-2-7(6-8)3-5-13/h5,7,14H,1-4,6H2
InChIKeyFQOTXXBKWRXTJY-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde (CID 84734422) is 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde is O=CCC1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde?
The InChIKey is FQOTXXBKWRXTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)8(14)4-1-2-7(6-8)3-5-13/h5,7,14H,1-4,6H2.
What are the key properties of 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde?
2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde has a molecular weight of 210.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde is sourced from PubChem (CID 84734422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).