(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate

C28H35F3O2 — CID 54132307

IUPAC(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
SMILESCCCCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H35F3O2/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-24(26(30)18-22)28(32)33-23-15-17-25(29)27(31)19-23/h14-21H,2-13H2,1H3
InChIKeyNVFGBSSOWQHOTK-UHFFFAOYSA-N
MW460.58 g/mol
LogP8.42
Rot. Bonds11

About (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate

(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate (PubChem CID 54132307) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
PubChem CID54132307
Molecular FormulaC28H35F3O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
SMILESCCCCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H35F3O2/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-24(26(30)18-22)28(32)33-23-15-17-25(29)27(31)19-23/h14-21H,2-13H2,1H3
InChIKeyNVFGBSSOWQHOTK-UHFFFAOYSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate?
The IUPAC name of (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate (CID 54132307) is (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate.
What is the SMILES notation for (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate?
The canonical SMILES for (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate is CCCCCCCC1CCC(CCc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate?
The InChIKey is NVFGBSSOWQHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-24(26(30)18-22)28(32)33-23-15-17-25(29)27(31)19-23/h14-21H,2-13H2,1H3.
What are the key properties of (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate?
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate has a molecular weight of 460.58 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate is sourced from PubChem (CID 54132307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).