(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate

C27H29F7O3 — CID 22080091

IUPAC(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C27H29F7O3/c1-2-3-4-5-17-6-11-20(12-7-17)36-24(35)19-10-15-22(23(28)16-19)18-8-13-21(14-9-18)37-27(33,34)25(29)26(30,31)32/h8-10,13-17,20,25H,2-7,11-12H2,1H3
InChIKeySPOKYAIIYOALBP-UHFFFAOYSA-N
MW534.51 g/mol
LogP8.66
Rot. Bonds10

About (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate

(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate (PubChem CID 22080091) has the molecular formula C27H29F7O3 and a molecular weight of 534.51 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
PubChem CID22080091
Molecular FormulaC27H29F7O3
Molecular Weight534.51 g/mol
Exact Mass534.20
IUPAC Name(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C27H29F7O3/c1-2-3-4-5-17-6-11-20(12-7-17)36-24(35)19-10-15-22(23(28)16-19)18-8-13-21(14-9-18)37-27(33,34)25(29)26(30,31)32/h8-10,13-17,20,25H,2-7,11-12H2,1H3
InChIKeySPOKYAIIYOALBP-UHFFFAOYSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
2-fluoro-1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139656988
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
CID 70520736
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate?
The IUPAC name of (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate (CID 22080091) is (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate.
What is the SMILES notation for (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate?
The canonical SMILES for (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate is CCCCCC1CCC(OC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate?
The InChIKey is SPOKYAIIYOALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O3/c1-2-3-4-5-17-6-11-20(12-7-17)36-24(35)19-10-15-22(23(28)16-19)18-8-13-21(14-9-18)37-27(33,34)25(29)26(30,31)32/h8-10,13-17,20,25H,2-7,11-12H2,1H3.
What are the key properties of (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate?
(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate has a molecular weight of 534.51 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate is sourced from PubChem (CID 22080091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).