(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate

C21H24F2O2Si — CID 123759954

IUPAC(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
SMILESCc1ccc(OC(=O)c2c(F)cc(C3CCC(C[SiH3])CC3)cc2F)cc1
InChIInChI=1S/C21H24F2O2Si/c1-13-2-8-17(9-3-13)25-21(24)20-18(22)10-16(11-19(20)23)15-6-4-14(12-26)5-7-15/h2-3,8-11,14-15H,4-7,12H2,1,26H3
InChIKeyRLGUFKSNKAORBD-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.55
Rot. Bonds4

About (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate

(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate (PubChem CID 123759954) has the molecular formula C21H24F2O2Si and a molecular weight of 374.50 g/mol. Its IUPAC name is (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
PubChem CID123759954
Molecular FormulaC21H24F2O2Si
Molecular Weight374.50 g/mol
Exact Mass374.15
IUPAC Name(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
SMILESCc1ccc(OC(=O)c2c(F)cc(C3CCC(C[SiH3])CC3)cc2F)cc1
InChIInChI=1S/C21H24F2O2Si/c1-13-2-8-17(9-3-13)25-21(24)20-18(22)10-16(11-19(20)23)15-6-4-14(12-26)5-7-15/h2-3,8-11,14-15H,4-7,12H2,1,26H3
InChIKeyRLGUFKSNKAORBD-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
CID 20632264
CID 20632264
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(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
[4-(3-fluoro-4-methylphenyl)cyclohexyl]methylsilane
CID 137329605
[4-[4-[3-fluoro-4-(4-methylphenyl)phenyl]cyclohexyl]cyclohexyl]methylsilane
CID 137329327
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-[4-(4-methylphenyl)phenyl]cyclohexyl]methylsilane
CID 123942923

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate?
The IUPAC name of (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate (CID 123759954) is (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate?
The canonical SMILES for (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate is Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C[SiH3])CC3)cc2F)cc1.
What is the InChIKey of (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate?
The InChIKey is RLGUFKSNKAORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2Si/c1-13-2-8-17(9-3-13)25-21(24)20-18(22)10-16(11-19(20)23)15-6-4-14(12-26)5-7-15/h2-3,8-11,14-15H,4-7,12H2,1,26H3.
What are the key properties of (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate?
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate has a molecular weight of 374.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 123759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).