(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate

C18H17F3O3 — CID 70424353

IUPAC(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O3/c1-17(2,3)12-4-8-14(9-5-12)23-16(22)24-15-10-6-13(7-11-15)18(19,20)21/h4-11H,1-3H3
InChIKeyATJVNBVLUFXEOI-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.58
Rot. Bonds2

About (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate

(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate (PubChem CID 70424353) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
PubChem CID70424353
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O3/c1-17(2,3)12-4-8-14(9-5-12)23-16(22)24-15-10-6-13(7-11-15)18(19,20)21/h4-11H,1-3H3
InChIKeyATJVNBVLUFXEOI-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.58
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

[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
bis(4-tert-butylphenyl) propanedioate
CID 56991121
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672331

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate (CID 70424353) is (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate is CC(C)(C)c1ccc(OC(=O)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate?
The InChIKey is ATJVNBVLUFXEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-17(2,3)12-4-8-14(9-5-12)23-16(22)24-15-10-6-13(7-11-15)18(19,20)21/h4-11H,1-3H3.
What are the key properties of (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate?
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 338.33 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 70424353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).