3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde

C21H25F4NO3 — CID 170094931

IUPAC3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
SMILESCCN(CCC1CCC(O)(CF)CC1)c1c(C=O)oc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H25F4NO3/c1-2-26(10-7-14-5-8-20(28,13-22)9-6-14)19-16-11-15(21(23,24)25)3-4-17(16)29-18(19)12-27/h3-4,11-12,14,28H,2,5-10,13H2,1H3
InChIKeyOZIJEBZRSVZRMK-UHFFFAOYSA-N
MW415.43 g/mol
LogP5.37
Rot. Bonds7

About 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde

3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde (PubChem CID 170094931) has the molecular formula C21H25F4NO3 and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
PubChem CID170094931
Molecular FormulaC21H25F4NO3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Name3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
SMILESCCN(CCC1CCC(O)(CF)CC1)c1c(C=O)oc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H25F4NO3/c1-2-26(10-7-14-5-8-20(28,13-22)9-6-14)19-16-11-15(21(23,24)25)3-4-17(16)29-18(19)12-27/h3-4,11-12,14,28H,2,5-10,13H2,1H3
InChIKeyOZIJEBZRSVZRMK-UHFFFAOYSA-N
XLogP5.37
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde 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 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde (CID 170094931) is 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde is CCN(CCC1CCC(O)(CF)CC1)c1c(C=O)oc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The InChIKey is OZIJEBZRSVZRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO3/c1-2-26(10-7-14-5-8-20(28,13-22)9-6-14)19-16-11-15(21(23,24)25)3-4-17(16)29-18(19)12-27/h3-4,11-12,14,28H,2,5-10,13H2,1H3.
What are the key properties of 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde has a molecular weight of 415.43 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 170094931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).