[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate

C16H17F3O3 — CID 58309152

IUPAC[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C16H17F3O3/c1-2-15(20)22-9-21-12-5-3-10(4-6-12)11-7-13(17)16(19)14(18)8-11/h2,7-8,10,12H,1,3-6,9H2
InChIKeyHJQRICPKMANXTO-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.83
Rot. Bonds5

About [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate

[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate (PubChem CID 58309152) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
PubChem CID58309152
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C16H17F3O3/c1-2-15(20)22-9-21-12-5-3-10(4-6-12)11-7-13(17)16(19)14(18)8-11/h2,7-8,10,12H,1,3-6,9H2
InChIKeyHJQRICPKMANXTO-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
(4-methoxycyclohexyl)oxymethyl prop-2-enoate
CID 146620066
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
CID 86708829
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate
CID 59360274
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 59937239
[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084

Frequently Asked Questions

What is the IUPAC name of [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate?
The IUPAC name of [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate (CID 58309152) is [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate.
What is the SMILES notation for [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate?
The canonical SMILES for [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate is C=CC(=O)OCOC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate?
The InChIKey is HJQRICPKMANXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-2-15(20)22-9-21-12-5-3-10(4-6-12)11-7-13(17)16(19)14(18)8-11/h2,7-8,10,12H,1,3-6,9H2.
What are the key properties of [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate?
[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate has a molecular weight of 314.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate is sourced from PubChem (CID 58309152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).