2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde

C9H13F3O2 — CID 114795294

IUPAC2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde
SMILESO=CCC1(O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)7-1-3-8(14,4-2-7)5-6-13/h6-7,14H,1-5H2
InChIKeyPBALMQTVBDNDNB-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds2

About 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde

2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde (PubChem CID 114795294) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde
PubChem CID114795294
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde
SMILESO=CCC1(O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)7-1-3-8(14,4-2-7)5-6-13/h6-7,14H,1-5H2
InChIKeyPBALMQTVBDNDNB-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'}

Analyze 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde (CID 114795294) is 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde is O=CCC1(O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde?
The InChIKey is PBALMQTVBDNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)7-1-3-8(14,4-2-7)5-6-13/h6-7,14H,1-5H2.
What are the key properties of 2-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde?
2-[1-hydroxy-4-(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-[1-hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde is sourced from PubChem (CID 114795294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).