[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

C19H26F8O2 — CID 58995519

IUPAC[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)C(C)(CCCCC)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C19H26F8O2/c1-4-5-7-10-15(3,19(25,26)27)18(23,24)16(11-8-6-9-12-16)29-14(28)13(2)17(20,21)22/h2,4-12H2,1,3H3
InChIKeyPZMWTRUDHKPBCL-UHFFFAOYSA-N
MW438.40 g/mol
LogP7.14
Rot. Bonds8

About [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58995519) has the molecular formula C19H26F8O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58995519
Molecular FormulaC19H26F8O2
Molecular Weight438.40 g/mol
Exact Mass438.18
IUPAC Name[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)C(C)(CCCCC)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C19H26F8O2/c1-4-5-7-10-15(3,19(25,26)27)18(23,24)16(11-8-6-9-12-16)29-14(28)13(2)17(20,21)22/h2,4-12H2,1,3H3
InChIKeyPZMWTRUDHKPBCL-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526
[1-(2-methylheptan-2-yl)cyclohexyl]oxysilane
CID 175055615
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[1-(2-methylheptan-2-yldiazenyl)cyclohexyl] acetate
CID 54045797
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
methyl 3,3-dimethyl-2-methylidenenonadecanoate
CID 175497695
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165

Frequently Asked Questions

What is the IUPAC name of [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (CID 58995519) is [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C(F)(F)C(C)(CCCCC)C(F)(F)F)CCCCC1)C(F)(F)F.
What is the InChIKey of [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PZMWTRUDHKPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F8O2/c1-4-5-7-10-15(3,19(25,26)27)18(23,24)16(11-8-6-9-12-16)29-14(28)13(2)17(20,21)22/h2,4-12H2,1,3H3.
What are the key properties of [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
[1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 438.40 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1-difluoro-2-methyl-2-(trifluoromethyl)heptyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58995519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).