(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen

C20H20F4O2 — CID 159652850

IUPAC(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.[H][H]
InChIInChI=1S/C20H18F4O2.H2/c1-11-2-4-12(5-3-11)13-8-17(23)19(18(24)9-13)20(25)26-14-6-7-15(21)16(22)10-14;/h6-12H,2-5H2,1H3;1H
InChIKeyMRUIMAHUSXQORB-UHFFFAOYSA-N
MW368.37 g/mol
LogP6.00
Rot. Bonds3

About (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen

(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen (PubChem CID 159652850) has the molecular formula C20H20F4O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
PubChem CID159652850
Molecular FormulaC20H20F4O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.[H][H]
InChIInChI=1S/C20H18F4O2.H2/c1-11-2-4-12(5-3-11)13-8-17(23)19(18(24)9-13)20(25)26-14-6-7-15(21)16(22)10-14;/h6-12H,2-5H2,1H3;1H
InChIKeyMRUIMAHUSXQORB-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.37
LogP ≤ 56.00
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-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate
CID 89134831
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123759954
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The IUPAC name of (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen (CID 159652850) is (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen.
What is the SMILES notation for (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The canonical SMILES for (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen is CC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.[H][H].
What is the InChIKey of (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The InChIKey is MRUIMAHUSXQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O2.H2/c1-11-2-4-12(5-3-11)13-8-17(23)19(18(24)9-13)20(25)26-14-6-7-15(21)16(22)10-14;/h6-12H,2-5H2,1H3;1H.
What are the key properties of (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen has a molecular weight of 368.37 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen is sourced from PubChem (CID 159652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).