(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate

C21H18F20O2 — CID 87940760

IUPAC(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H18F20O2/c1-9(14(24,25)26)11(42)43-12(2,10-6-4-3-5-7-10)8-13(22,23)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41/h10H,1,3-8H2,2H3
InChIKeyDAPQVOQBPWIFPL-UHFFFAOYSA-N
MW682.33 g/mol
LogP9.39
Rot. Bonds11

About (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate

(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940760) has the molecular formula C21H18F20O2 and a molecular weight of 682.33 g/mol. Its IUPAC name is (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940760
Molecular FormulaC21H18F20O2
Molecular Weight682.33 g/mol
Exact Mass682.10
IUPAC Name(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H18F20O2/c1-9(14(24,25)26)11(42)43-12(2,10-6-4-3-5-7-10)8-13(22,23)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41/h10H,1,3-8H2,2H3
InChIKeyDAPQVOQBPWIFPL-UHFFFAOYSA-N
XLogP9.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.33
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate with MolForge

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate
CID 18739193
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate
CID 18794977
(3-Ethyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl) 2-methylprop-2-enoate
CID 20075312
2-(Trifluoromethyl)acrylic acid 1-[4-[1-(trifluoromethyl)-2,2,2-trifluoro-1-hydroxyethyl]cyclohexyl]-1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 21041932
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluoro-2-methyldodecan-2-yl) 2-methylprop-2-enoate
CID 21896320
(1-Methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate
CID 22339022
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate
CID 57170866
[1,2,2,3,4,4,5,6,6-Nonafluoro-3-methyl-5-[1,3,3-trifluoro-2-(fluoromethyl)propyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 57605488
(6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnonyl) 2-methylprop-2-enoate
CID 57724408
(2-Cyclopentyl-1,1,1-trifluoropropan-2-yl) 2-methylprop-2-enoate
CID 57824177
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate
CID 57824185
(2-Cyclopentyl-1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylprop-2-enoate
CID 57824204

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate (CID 87940760) is (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DAPQVOQBPWIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F20O2/c1-9(14(24,25)26)11(42)43-12(2,10-6-4-3-5-7-10)8-13(22,23)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41/h10H,1,3-8H2,2H3.
What are the key properties of (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
(2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 682.33 g/mol, XLogP of 9.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).