[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate

C19H26F2O2 — CID 54042574

IUPAC[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
SMILESCCCCCC1CCC(c2cc(F)c(OC(C)=O)c(F)c2)CC1
InChIInChI=1S/C19H26F2O2/c1-3-4-5-6-14-7-9-15(10-8-14)16-11-17(20)19(18(21)12-16)23-13(2)22/h11-12,14-15H,3-10H2,1-2H3
InChIKeyLNJIIDKKZGULCJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.74
Rot. Bonds6

About [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate

[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate (PubChem CID 54042574) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
PubChem CID54042574
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
SMILESCCCCCC1CCC(c2cc(F)c(OC(C)=O)c(F)c2)CC1
InChIInChI=1S/C19H26F2O2/c1-3-4-5-6-14-7-9-15(10-8-14)16-11-17(20)19(18(21)12-16)23-13(2)22/h11-12,14-15H,3-10H2,1-2H3
InChIKeyLNJIIDKKZGULCJ-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.74
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

1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 59937239
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
CID 139849922
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate?
The IUPAC name of [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate (CID 54042574) is [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate.
What is the SMILES notation for [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate?
The canonical SMILES for [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate is CCCCCC1CCC(c2cc(F)c(OC(C)=O)c(F)c2)CC1.
What is the InChIKey of [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate?
The InChIKey is LNJIIDKKZGULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-3-4-5-6-14-7-9-15(10-8-14)16-11-17(20)19(18(21)12-16)23-13(2)22/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate?
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate has a molecular weight of 324.41 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate is sourced from PubChem (CID 54042574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).