(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate

C24H27F3O2 — CID 139708658

IUPAC(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H27F3O2/c1-3-16-4-7-18(8-5-16)15(2)12-17-6-10-20(22(26)13-17)24(28)29-19-9-11-21(25)23(27)14-19/h6,9-11,13-16,18H,3-5,7-8,12H2,1-2H3
InChIKeyKCERHZMDPNKZAM-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.72
Rot. Bonds6

About (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate

(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate (PubChem CID 139708658) has the molecular formula C24H27F3O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
PubChem CID139708658
Molecular FormulaC24H27F3O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H27F3O2/c1-3-16-4-7-18(8-5-16)15(2)12-17-6-10-20(22(26)13-17)24(28)29-19-9-11-21(25)23(27)14-19/h6,9-11,13-16,18H,3-5,7-8,12H2,1-2H3
InChIKeyKCERHZMDPNKZAM-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708604
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
2-(3,4-difluorophenyl)-5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluorobenzene
CID 139708699
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate (CID 139708658) is (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate is CCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate?
The InChIKey is KCERHZMDPNKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O2/c1-3-16-4-7-18(8-5-16)15(2)12-17-6-10-20(22(26)13-17)24(28)29-19-9-11-21(25)23(27)14-19/h6,9-11,13-16,18H,3-5,7-8,12H2,1-2H3.
What are the key properties of (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate?
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate has a molecular weight of 404.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate is sourced from PubChem (CID 139708658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).