[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate

C16H18F6O4 — CID 137393853

IUPAC[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC1CCC(COC(=O)C(=C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C16H18F6O4/c1-9(15(17,18)19)13(23)25-7-11-3-5-12(6-4-11)8-26-14(24)10(2)16(20,21)22/h11-12H,1-8H2
InChIKeyJHCYDSIZSTXQAZ-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.12
Rot. Bonds6

About [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate

[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 137393853) has the molecular formula C16H18F6O4 and a molecular weight of 388.30 g/mol. Its IUPAC name is [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID137393853
Molecular FormulaC16H18F6O4
Molecular Weight388.30 g/mol
Exact Mass388.11
IUPAC Name[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC1CCC(COC(=O)C(=C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C16H18F6O4/c1-9(15(17,18)19)13(23)25-7-11-3-5-12(6-4-11)8-26-14(24)10(2)16(20,21)22/h11-12H,1-8H2
InChIKeyJHCYDSIZSTXQAZ-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate (CID 137393853) is [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC1CCC(COC(=O)C(=C)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is JHCYDSIZSTXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O4/c1-9(15(17,18)19)13(23)25-7-11-3-5-12(6-4-11)8-26-14(24)10(2)16(20,21)22/h11-12H,1-8H2.
What are the key properties of [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate?
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 388.30 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 137393853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).