[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate

C22H27F7O2 — CID 18650567

IUPAC[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(CCC(F)(F)C(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F7O2/c1-2-3-4-15-5-9-17(10-6-15)19(30)31-18-11-7-16(8-12-18)13-14-20(23,24)21(25,26)22(27,28)29/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3
InChIKeyVQVWEZRHBCAQOS-UHFFFAOYSA-N
MW456.44 g/mol
LogP7.35
Rot. Bonds9

About [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate

[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 18650567) has the molecular formula C22H27F7O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID18650567
Molecular FormulaC22H27F7O2
Molecular Weight456.44 g/mol
Exact Mass456.19
IUPAC Name[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(CCC(F)(F)C(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F7O2/c1-2-3-4-15-5-9-17(10-6-15)19(30)31-18-11-7-16(8-12-18)13-14-20(23,24)21(25,26)22(27,28)29/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3
InChIKeyVQVWEZRHBCAQOS-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 18650590
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate (CID 18650567) is [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(CCC(F)(F)C(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is VQVWEZRHBCAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F7O2/c1-2-3-4-15-5-9-17(10-6-15)19(30)31-18-11-7-16(8-12-18)13-14-20(23,24)21(25,26)22(27,28)29/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3.
What are the key properties of [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate?
[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 456.44 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 18650567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).