3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde

C6H5F3O — CID 162377485

IUPAC3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde
SMILESO=CC12CC1(C(F)(F)F)C2
InChIInChI=1S/C6H5F3O/c7-6(8,9)5-1-4(5,2-5)3-10/h3H,1-2H2
InChIKeyLCXSUVISPHIHBJ-UHFFFAOYSA-N
MW150.10 g/mol
LogP1.53
Rot. Bonds1

About 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde

3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde (PubChem CID 162377485) has the molecular formula C6H5F3O and a molecular weight of 150.10 g/mol. Its IUPAC name is 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde
PubChem CID162377485
Molecular FormulaC6H5F3O
Molecular Weight150.10 g/mol
Exact Mass150.03
IUPAC Name3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde
SMILESO=CC12CC1(C(F)(F)F)C2
InChIInChI=1S/C6H5F3O/c7-6(8,9)5-1-4(5,2-5)3-10/h3H,1-2H2
InChIKeyLCXSUVISPHIHBJ-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde
CID 174515012
2-[1-(trifluoromethyl)cyclopropyl]acetaldehyde
CID 131117989
1-(1,1-difluoroethyl)cyclopentane-1-carbaldehyde
CID 84764469
N-methyl-N-[1-(trifluoromethyl)cyclopropyl]formamide
CID 141350813
N-[1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]formamide
CID 177138924
1-(2,2,2-trifluoroethylamino)cyclopropane-1-carbaldehyde
CID 134421455
[1-(trifluoromethyl)cyclohexyl] formate
CID 56976282
4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
CID 155412938
5-ethenylbicyclo[3.2.0]heptane-1-carbaldehyde
CID 130025197
2,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)acetaldehyde
CID 88931578
4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde
CID 84766671
3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde
CID 174760220

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde?
The IUPAC name of 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde (CID 162377485) is 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde?
The canonical SMILES for 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde is O=CC12CC1(C(F)(F)F)C2.
What is the InChIKey of 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde?
The InChIKey is LCXSUVISPHIHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O/c7-6(8,9)5-1-4(5,2-5)3-10/h3H,1-2H2.
What are the key properties of 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde?
3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde has a molecular weight of 150.10 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)bicyclo[1.1.0]butane-1-carbaldehyde is sourced from PubChem (CID 162377485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).