1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde

C9H12F2O — CID 130721030

IUPAC1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(CC2CC(F)(F)C2)CC1
InChIInChI=1S/C9H12F2O/c10-9(11)4-7(5-9)3-8(6-12)1-2-8/h6-7H,1-5H2
InChIKeyJHEUQGSYWVBVBE-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde

1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde (PubChem CID 130721030) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde
PubChem CID130721030
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(CC2CC(F)(F)C2)CC1
InChIInChI=1S/C9H12F2O/c10-9(11)4-7(5-9)3-8(6-12)1-2-8/h6-7H,1-5H2
InChIKeyJHEUQGSYWVBVBE-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde (CID 130721030) is 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde is O=CC1(CC2CC(F)(F)C2)CC1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde?
The InChIKey is JHEUQGSYWVBVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c10-9(11)4-7(5-9)3-8(6-12)1-2-8/h6-7H,1-5H2.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde?
1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde has a molecular weight of 174.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 130721030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).