[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate

C18H19F5O3 — CID 172684927

IUPAC[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC(F)(F)C2CCC(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H19F5O3/c1-2-16(24)25-14-7-9-15(10-8-14)26-18(22,23)13-5-3-12(4-6-13)11-17(19,20)21/h2,7-10,12-13H,1,3-6,11H2
InChIKeyAXDYNDORXDGLAE-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.51
Rot. Bonds6

About [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate

[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate (PubChem CID 172684927) has the molecular formula C18H19F5O3 and a molecular weight of 378.34 g/mol. Its IUPAC name is [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
PubChem CID172684927
Molecular FormulaC18H19F5O3
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC(F)(F)C2CCC(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H19F5O3/c1-2-16(24)25-14-7-9-15(10-8-14)26-18(22,23)13-5-3-12(4-6-13)11-17(19,20)21/h2,7-10,12-13H,1,3-6,11H2
InChIKeyAXDYNDORXDGLAE-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate 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-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl prop-2-enoate
CID 89283429
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123560850
3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123136504
[4-[difluoro-[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl prop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl 2-methylprop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl prop-2-enoate;[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl prop-2-enoate;[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]naphthalen-2-yl]methyl 2-methylprop-2-enoate;ethane
CID 160861224
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865
[4-[difluoro-[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl prop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl prop-2-enoate;[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl prop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]phenyl]methyl prop-2-enoate;ethane
CID 160563571
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-[difluoro-[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl prop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]cyclohexyl]methyl prop-2-enoate;[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl prop-2-enoate;[4-[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]phenyl]methyl prop-2-enoate;ethane
CID 159800405
1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502151
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate?
The IUPAC name of [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate (CID 172684927) is [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate?
The canonical SMILES for [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(OC(F)(F)C2CCC(CC(F)(F)F)CC2)cc1.
What is the InChIKey of [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate?
The InChIKey is AXDYNDORXDGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5O3/c1-2-16(24)25-14-7-9-15(10-8-14)26-18(22,23)13-5-3-12(4-6-13)11-17(19,20)21/h2,7-10,12-13H,1,3-6,11H2.
What are the key properties of [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate?
[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate has a molecular weight of 378.34 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate is sourced from PubChem (CID 172684927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).