2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde

C19H22F3N3O2 — CID 142544462

IUPAC2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CC=O)CC1
InChIInChI=1S/C19H22F3N3O2/c1-25-17(12-27-16-4-2-3-15(11-16)19(20,21)22)23-24-18(25)14-7-5-13(6-8-14)9-10-26/h2-4,10-11,13-14H,5-9,12H2,1H3
InChIKeyVSKSIAZFBXBQMK-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde

2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde (PubChem CID 142544462) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde
PubChem CID142544462
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CC=O)CC1
InChIInChI=1S/C19H22F3N3O2/c1-25-17(12-27-16-4-2-3-15(11-16)19(20,21)22)23-24-18(25)14-7-5-13(6-8-14)9-10-26/h2-4,10-11,13-14H,5-9,12H2,1H3
InChIKeyVSKSIAZFBXBQMK-UHFFFAOYSA-N
XLogP4.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde?
The IUPAC name of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde (CID 142544462) is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CC=O)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde?
The InChIKey is VSKSIAZFBXBQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-25-17(12-27-16-4-2-3-15(11-16)19(20,21)22)23-24-18(25)14-7-5-13(6-8-14)9-10-26/h2-4,10-11,13-14H,5-9,12H2,1H3.
What are the key properties of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde?
2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde has a molecular weight of 381.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]acetaldehyde is sourced from PubChem (CID 142544462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).