(4-tert-butylphenyl) 1,2-difluoroethyl carbonate

C13H16F2O3 — CID 67161936

IUPAC(4-tert-butylphenyl) 1,2-difluoroethyl carbonate
SMILESCC(C)(C)c1ccc(OC(=O)OC(F)CF)cc1
InChIInChI=1S/C13H16F2O3/c1-13(2,3)9-4-6-10(7-5-9)17-12(16)18-11(15)8-14/h4-7,11H,8H2,1-3H3
InChIKeyNXLVAZFGZMQCGD-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.76
Rot. Bonds3

About (4-tert-butylphenyl) 1,2-difluoroethyl carbonate

(4-tert-butylphenyl) 1,2-difluoroethyl carbonate (PubChem CID 67161936) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is (4-tert-butylphenyl) 1,2-difluoroethyl carbonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 1,2-difluoroethyl carbonate
PubChem CID67161936
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name(4-tert-butylphenyl) 1,2-difluoroethyl carbonate
SMILESCC(C)(C)c1ccc(OC(=O)OC(F)CF)cc1
InChIInChI=1S/C13H16F2O3/c1-13(2,3)9-4-6-10(7-5-9)17-12(16)18-11(15)8-14/h4-7,11H,8H2,1-3H3
InChIKeyNXLVAZFGZMQCGD-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 4-(1,1-dimethylethyl)-, 1-acetate
CID 76463
1-Methoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 221573
p-tert-Butylanisole
CID 94750
4-tert-Butyl-3-methylanisole
CID 161700
Di-p-tolyl carbonate
CID 221530
p-tert-Butylphenetole
CID 28439
Carbonic acid, C,C'-[(1-methylethylidene)di-4,1-phenylene] C,C'-di-2-propen-1-yl ester
CID 174353
p-Tolyl ethyl carbonate
CID 89803
2,2-Bis(4-methoxyphenyl)propane
CID 617780
1,1-Dimethylethyl 4-ethenylphenyl carbonate
CID 93485
5-(tert-Butyl)-2-methoxybenzeneboronic acid
CID 14740579
4-(2,4,4-Trimethylpentan-2-yl)phenyl acetate
CID 229391

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 1,2-difluoroethyl carbonate?
The IUPAC name of (4-tert-butylphenyl) 1,2-difluoroethyl carbonate (CID 67161936) is (4-tert-butylphenyl) 1,2-difluoroethyl carbonate.
What is the SMILES notation for (4-tert-butylphenyl) 1,2-difluoroethyl carbonate?
The canonical SMILES for (4-tert-butylphenyl) 1,2-difluoroethyl carbonate is CC(C)(C)c1ccc(OC(=O)OC(F)CF)cc1.
What is the InChIKey of (4-tert-butylphenyl) 1,2-difluoroethyl carbonate?
The InChIKey is NXLVAZFGZMQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-13(2,3)9-4-6-10(7-5-9)17-12(16)18-11(15)8-14/h4-7,11H,8H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 1,2-difluoroethyl carbonate?
(4-tert-butylphenyl) 1,2-difluoroethyl carbonate has a molecular weight of 258.26 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 1,2-difluoroethyl carbonate is sourced from PubChem (CID 67161936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).