benzene;trifluoromethyl formate

C8H7F3O2 — CID 174919856

IUPACbenzene;trifluoromethyl formate
SMILESO=COC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)7-1-6/h1-6H;1H
InChIKeySCWCAEXPTOLMSZ-UHFFFAOYSA-N
MW192.14 g/mol
LogP2.37
Rot. Bonds1

About benzene;trifluoromethyl formate

benzene;trifluoromethyl formate (PubChem CID 174919856) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is benzene;trifluoromethyl formate.

Molecular Properties

Compound Namebenzene;trifluoromethyl formate
PubChem CID174919856
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Namebenzene;trifluoromethyl formate
SMILESO=COC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)7-1-6/h1-6H;1H
InChIKeySCWCAEXPTOLMSZ-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;trifluoromethyl formate?
The IUPAC name of benzene;trifluoromethyl formate (CID 174919856) is benzene;trifluoromethyl formate.
What is the SMILES notation for benzene;trifluoromethyl formate?
The canonical SMILES for benzene;trifluoromethyl formate is O=COC(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;trifluoromethyl formate?
The InChIKey is SCWCAEXPTOLMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)7-1-6/h1-6H;1H.
What are the key properties of benzene;trifluoromethyl formate?
benzene;trifluoromethyl formate has a molecular weight of 192.14 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;trifluoromethyl formate is sourced from PubChem (CID 174919856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).