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

C12H18F2O — CID 130689903

IUPAC1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CC2CC(F)(F)C2)CCCCC1
InChIInChI=1S/C12H18F2O/c13-12(14)7-10(8-12)6-11(9-15)4-2-1-3-5-11/h9-10H,1-8H2
InChIKeyZSBYEQHSMMDLDQ-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.57
Rot. Bonds3

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

1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 130689903) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde
PubChem CID130689903
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CC2CC(F)(F)C2)CCCCC1
InChIInChI=1S/C12H18F2O/c13-12(14)7-10(8-12)6-11(9-15)4-2-1-3-5-11/h9-10H,1-8H2
InChIKeyZSBYEQHSMMDLDQ-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.57
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

1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde
CID 130721030
1-(cyclohexylmethyl)cyclopropane-1-carbaldehyde
CID 130729334
1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 89249551
1-(oxan-4-ylmethyl)cyclopropane-1-carbaldehyde
CID 130664231
3-ethyl-1,1-difluorocyclobutane
CID 67229999
1-[(E)-3-chloroprop-2-enyl]cyclohexane-1-carbaldehyde
CID 131232284
N-[(3,3-difluorocyclobutyl)methyl]formamide
CID 130859227
1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde
CID 112628845
1-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 114800018
1-(4-oxobutyl)cyclopentane-1-carbaldehyde
CID 87203015
1-(methylaminomethyl)cyclopentane-1-carbaldehyde
CID 123732228
cyclohexanecarbaldehyde;1-prop-2-enylcyclohexane-1-carbaldehyde
CID 158217292

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde (CID 130689903) is 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde is O=CC1(CC2CC(F)(F)C2)CCCCC1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is ZSBYEQHSMMDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O/c13-12(14)7-10(8-12)6-11(9-15)4-2-1-3-5-11/h9-10H,1-8H2.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde?
1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 216.27 g/mol, XLogP of 3.57, 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]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 130689903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).