bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate

C23H28F2O3 — CID 142757678

IUPACbis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate
SMILESCC(C)(C)c1cc(F)ccc1COC(=O)OCc1ccc(F)cc1C(C)(C)C
InChIInChI=1S/C23H28F2O3/c1-22(2,3)19-11-17(24)9-7-15(19)13-27-21(26)28-14-16-8-10-18(25)12-20(16)23(4,5)6/h7-12H,13-14H2,1-6H3
InChIKeyMREXSHRSZJTJTR-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.41
Rot. Bonds4

About bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate

bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate (PubChem CID 142757678) has the molecular formula C23H28F2O3 and a molecular weight of 390.47 g/mol. Its IUPAC name is bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate.

Molecular Properties

Compound Namebis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate
PubChem CID142757678
Molecular FormulaC23H28F2O3
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Namebis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate
SMILESCC(C)(C)c1cc(F)ccc1COC(=O)OCc1ccc(F)cc1C(C)(C)C
InChIInChI=1S/C23H28F2O3/c1-22(2,3)19-11-17(24)9-7-15(19)13-27-21(26)28-14-16-8-10-18(25)12-20(16)23(4,5)6/h7-12H,13-14H2,1-6H3
InChIKeyMREXSHRSZJTJTR-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-[5-fluoro-2-(hydroxymethyl)phenyl]propan-1-ol
CID 130041449
[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
CID 118612744
2-[(2-tert-butylphenoxy)methyl]-5-fluoroaniline
CID 64768828
2-(2,4-difluorophenyl)-2-methoxypropanamide
CID 90905541
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
(2-tert-butyl-5-fluorophenyl)boronic acid
CID 174006795
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
(2,5-difluorophenyl)methyl carbonochloridate
CID 83820147
(2-dimethoxyphosphoryl-4-fluorophenyl)methyl N-tert-butylcarbamate
CID 174556783
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
3-(2-tert-butyl-4-hydroxyphenyl)propanoate
CID 19073929

Frequently Asked Questions

What is the IUPAC name of bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate?
The IUPAC name of bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate (CID 142757678) is bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate.
What is the SMILES notation for bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate?
The canonical SMILES for bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate is CC(C)(C)c1cc(F)ccc1COC(=O)OCc1ccc(F)cc1C(C)(C)C.
What is the InChIKey of bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate?
The InChIKey is MREXSHRSZJTJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O3/c1-22(2,3)19-11-17(24)9-7-15(19)13-27-21(26)28-14-16-8-10-18(25)12-20(16)23(4,5)6/h7-12H,13-14H2,1-6H3.
What are the key properties of bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate?
bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate has a molecular weight of 390.47 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate is sourced from PubChem (CID 142757678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).