[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'}

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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).