[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde

C25H30F3NO2 — CID 162364597

IUPAC[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde
SMILESOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1ccc(C=O)c(CC)c1
InChIInChI=1S/C14H17F3O.C11H13NO/c15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)12)4-5-11(9)7-13/h6-8,11,18H,1-5,9H2;4-7,12H,3H2,1-2H3/b;12-8+
InChIKeyPIRXOBFEMXZWSE-AMEPUADKSA-N
MW433.51 g/mol
LogP6.69
Rot. Bonds5

About [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde

[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde (PubChem CID 162364597) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde.

Molecular Properties

Compound Name[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde
PubChem CID162364597
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde
SMILESOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1ccc(C=O)c(CC)c1
InChIInChI=1S/C14H17F3O.C11H13NO/c15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)12)4-5-11(9)7-13/h6-8,11,18H,1-5,9H2;4-7,12H,3H2,1-2H3/b;12-8+
InChIKeyPIRXOBFEMXZWSE-AMEPUADKSA-N
XLogP6.69
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde?
The IUPAC name of [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde (CID 162364597) is [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde.
What is the SMILES notation for [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde?
The canonical SMILES for [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde is OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1ccc(C=O)c(CC)c1.
What is the InChIKey of [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde?
The InChIKey is PIRXOBFEMXZWSE-AMEPUADKSA-N. The full InChI is InChI=1S/C14H17F3O.C11H13NO/c15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)12)4-5-11(9)7-13/h6-8,11,18H,1-5,9H2;4-7,12H,3H2,1-2H3/b;12-8+.
What are the key properties of [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde?
[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde has a molecular weight of 433.51 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde is sourced from PubChem (CID 162364597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).