(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate

C24H24F14O2 — CID 18649979

IUPAC(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C24H24F14O2/c1-2-3-4-5-13-6-11-17(16(25)12-13)40-18(39)14-7-9-15(10-8-14)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h6,11-12,14-15H,2-5,7-10H2,1H3
InChIKeyMWXQOHKSQAIAQD-UHFFFAOYSA-N
MW610.43 g/mol
LogP9.01
Rot. Bonds11

About (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate

(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (PubChem CID 18649979) has the molecular formula C24H24F14O2 and a molecular weight of 610.43 g/mol. Its IUPAC name is (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
PubChem CID18649979
Molecular FormulaC24H24F14O2
Molecular Weight610.43 g/mol
Exact Mass610.16
IUPAC Name(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C24H24F14O2/c1-2-3-4-5-13-6-11-17(16(25)12-13)40-18(39)14-7-9-15(10-8-14)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h6,11-12,14-15H,2-5,7-10H2,1H3
InChIKeyMWXQOHKSQAIAQD-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.43
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
CID 18650009
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (CID 18649979) is (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is CCCCCc1ccc(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The InChIKey is MWXQOHKSQAIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F14O2/c1-2-3-4-5-13-6-11-17(16(25)12-13)40-18(39)14-7-9-15(10-8-14)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h6,11-12,14-15H,2-5,7-10H2,1H3.
What are the key properties of (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate has a molecular weight of 610.43 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18649979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).