(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate

C22H20F3NO3 — CID 22124065

IUPAC(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
SMILESCC1CCC(COc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1
InChIInChI=1S/C22H20F3NO3/c1-13-2-4-15(5-3-13)12-28-18-10-17(23)19(21(25)20(18)24)22(27)29-16-8-6-14(11-26)7-9-16/h6-10,13,15H,2-5,12H2,1H3
InChIKeyNCUWGHHLNGBXSU-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.40
Rot. Bonds5

About (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate

(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate (PubChem CID 22124065) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
PubChem CID22124065
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
SMILESCC1CCC(COc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1
InChIInChI=1S/C22H20F3NO3/c1-13-2-4-15(5-3-13)12-28-18-10-17(23)19(21(25)20(18)24)22(27)29-16-8-6-14(11-26)7-9-16/h6-10,13,15H,2-5,12H2,1H3
InChIKeyNCUWGHHLNGBXSU-UHFFFAOYSA-N
XLogP5.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 22124117
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
CID 54238503
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate (CID 22124065) is (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate is CC1CCC(COc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1.
What is the InChIKey of (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate?
The InChIKey is NCUWGHHLNGBXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-13-2-4-15(5-3-13)12-28-18-10-17(23)19(21(25)20(18)24)22(27)29-16-8-6-14(11-26)7-9-16/h6-10,13,15H,2-5,12H2,1H3.
What are the key properties of (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate?
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate has a molecular weight of 403.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 22124065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).