octyl [2-(trifluoromethyl)phenyl] carbonate

C16H21F3O3 — CID 154202419

IUPACoctyl [2-(trifluoromethyl)phenyl] carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-4-5-6-9-12-21-15(20)22-14-11-8-7-10-13(14)16(17,18)19/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQKUQGPQAHBCZSJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP5.58
Rot. Bonds8

About octyl [2-(trifluoromethyl)phenyl] carbonate

octyl [2-(trifluoromethyl)phenyl] carbonate (PubChem CID 154202419) has the molecular formula C16H21F3O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is octyl [2-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Nameoctyl [2-(trifluoromethyl)phenyl] carbonate
PubChem CID154202419
Molecular FormulaC16H21F3O3
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Nameoctyl [2-(trifluoromethyl)phenyl] carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-4-5-6-9-12-21-15(20)22-14-11-8-7-10-13(14)16(17,18)19/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQKUQGPQAHBCZSJ-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2-aminophenyl) pentyl carbonate
CID 139745164
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757
hexyl (2-phenylphenyl) carbonate
CID 67180373
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
naphthalen-1-yl pentyl carbonate
CID 175011067
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
butyl (2-decylphenyl) carbonate
CID 67182932
chrysen-1-yl hexyl carbonate
CID 175200150
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976

Frequently Asked Questions

What is the IUPAC name of octyl [2-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of octyl [2-(trifluoromethyl)phenyl] carbonate (CID 154202419) is octyl [2-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for octyl [2-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for octyl [2-(trifluoromethyl)phenyl] carbonate is CCCCCCCCOC(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of octyl [2-(trifluoromethyl)phenyl] carbonate?
The InChIKey is QKUQGPQAHBCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-2-3-4-5-6-9-12-21-15(20)22-14-11-8-7-10-13(14)16(17,18)19/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of octyl [2-(trifluoromethyl)phenyl] carbonate?
octyl [2-(trifluoromethyl)phenyl] carbonate has a molecular weight of 318.33 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl [2-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 154202419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).