2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde

C15H17F3O3 — CID 143482723

IUPAC2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CC(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C15H17F3O3/c16-15(17,18)21-12-6-4-5-11(9-12)13(10-19)14(20)7-2-1-3-8-14/h4-6,9-10,13,20H,1-3,7-8H2
InChIKeyHCYVTGNHSHGRHL-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.56
Rot. Bonds4

About 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde

2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 143482723) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
PubChem CID143482723
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CC(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C15H17F3O3/c16-15(17,18)21-12-6-4-5-11(9-12)13(10-19)14(20)7-2-1-3-8-14/h4-6,9-10,13,20H,1-3,7-8H2
InChIKeyHCYVTGNHSHGRHL-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
1-[2-(4-propan-2-ylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036674
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetaldehyde
CID 139595164
1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 174520237
3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
(2-methyloxan-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 80685342
1-[[3-(trifluoromethoxy)phenyl]-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]cyclopropyl]methyl]cyclohexan-1-ol
CID 162603450
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde (CID 143482723) is 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde is O=CC(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde?
The InChIKey is HCYVTGNHSHGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c16-15(17,18)21-12-6-4-5-11(9-12)13(10-19)14(20)7-2-1-3-8-14/h4-6,9-10,13,20H,1-3,7-8H2.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde?
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 302.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 143482723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).