benzene;tert-butyl formate;hydrobromide;dihydrofluoride

C11H19BrF2O2 — CID 175237479

IUPACbenzene;tert-butyl formate;hydrobromide;dihydrofluoride
SMILESBr.CC(C)(C)OC=O.F.F.c1ccccc1
InChIInChI=1S/C6H6.C5H10O2.BrH.2FH/c1-2-4-6-5-3-1;1-5(2,3)7-4-6;;;/h1-6H;4H,1-3H3;3*1H
InChIKeyMPDAEYOGEZMEAO-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.53
Rot. Bonds1

About benzene;tert-butyl formate;hydrobromide;dihydrofluoride

benzene;tert-butyl formate;hydrobromide;dihydrofluoride (PubChem CID 175237479) has the molecular formula C11H19BrF2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is benzene;tert-butyl formate;hydrobromide;dihydrofluoride.

Molecular Properties

Compound Namebenzene;tert-butyl formate;hydrobromide;dihydrofluoride
PubChem CID175237479
Molecular FormulaC11H19BrF2O2
Molecular Weight301.17 g/mol
Exact Mass300.05
IUPAC Namebenzene;tert-butyl formate;hydrobromide;dihydrofluoride
SMILESBr.CC(C)(C)OC=O.F.F.c1ccccc1
InChIInChI=1S/C6H6.C5H10O2.BrH.2FH/c1-2-4-6-5-3-1;1-5(2,3)7-4-6;;;/h1-6H;4H,1-3H3;3*1H
InChIKeyMPDAEYOGEZMEAO-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl formate;piperazine
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CID 174571808
tert-butyl formate;pyridine;pyrrolidine
CID 175607209
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CID 22837964
tert-butyl formate;1-methylimidazole
CID 175607211
(2S)-2-aminopropanoic acid;tert-butyl formate;ethane
CID 143475350
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Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl formate;hydrobromide;dihydrofluoride?
The IUPAC name of benzene;tert-butyl formate;hydrobromide;dihydrofluoride (CID 175237479) is benzene;tert-butyl formate;hydrobromide;dihydrofluoride.
What is the SMILES notation for benzene;tert-butyl formate;hydrobromide;dihydrofluoride?
The canonical SMILES for benzene;tert-butyl formate;hydrobromide;dihydrofluoride is Br.CC(C)(C)OC=O.F.F.c1ccccc1.
What is the InChIKey of benzene;tert-butyl formate;hydrobromide;dihydrofluoride?
The InChIKey is MPDAEYOGEZMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H10O2.BrH.2FH/c1-2-4-6-5-3-1;1-5(2,3)7-4-6;;;/h1-6H;4H,1-3H3;3*1H.
What are the key properties of benzene;tert-butyl formate;hydrobromide;dihydrofluoride?
benzene;tert-butyl formate;hydrobromide;dihydrofluoride has a molecular weight of 301.17 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl formate;hydrobromide;dihydrofluoride is sourced from PubChem (CID 175237479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).