bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol

C17H24F3NO3 — CID 174428984

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(C(F)(F)F)CCNCC1.c1cc2ccc1-2
InChIInChI=1S/C6H10F3NO.C6H4.C5H10O2/c7-6(8,9)5(11)1-3-10-4-2-5;1-2-6-4-3-5(1)6;1-5(2,3)7-4-6/h10-11H,1-4H2;1-4H;4H,1-3H3
InChIKeyTUMKZNXOVJQTJY-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.29
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol (PubChem CID 174428984) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
PubChem CID174428984
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)(C)OC=O.OC1(C(F)(F)F)CCNCC1.c1cc2ccc1-2
InChIInChI=1S/C6H10F3NO.C6H4.C5H10O2/c7-6(8,9)5(11)1-3-10-4-2-5;1-2-6-4-3-5(1)6;1-5(2,3)7-4-6/h10-11H,1-4H2;1-4H;4H,1-3H3
InChIKeyTUMKZNXOVJQTJY-UHFFFAOYSA-N
XLogP3.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol with MolForge

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Related Compounds

tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
CID 174526882
tert-butyl formate;4,4-difluoropiperidine
CID 174784442
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 174513331
(4-aminopiperidin-4-yl)methanol;tert-butyl formate
CID 174950700
tert-butyl formate;4-(3-hydroxypropyl)piperidin-4-ol
CID 174761865
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
tert-butyl formate;carbamic acid;piperazine
CID 174978332
tert-butyl formate;3-(4-methoxyphenyl)azetidin-3-ol
CID 174818494
tert-butyl formate;3-methylpyrrolidin-3-amine
CID 174689676
tert-butyl formate;piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 174725134
tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile
CID 158247300

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol (CID 174428984) is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol is CC(C)(C)OC=O.OC1(C(F)(F)F)CCNCC1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is TUMKZNXOVJQTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO.C6H4.C5H10O2/c7-6(8,9)5(11)1-3-10-4-2-5;1-2-6-4-3-5(1)6;1-5(2,3)7-4-6/h10-11H,1-4H2;1-4H;4H,1-3H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol?
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 347.38 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 174428984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).