3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde

C17H21F2NO — CID 144605377

IUPAC3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
SMILESO=Cc1cccc(CC2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H21F2NO/c18-17(19)6-4-15(5-7-17)20-16-10-14(16)9-12-2-1-3-13(8-12)11-21/h1-3,8,11,14-16,20H,4-7,9-10H2
InChIKeyVZEHHFGLTFAFEN-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.60
Rot. Bonds5

About 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde

3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde (PubChem CID 144605377) has the molecular formula C17H21F2NO and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
PubChem CID144605377
Molecular FormulaC17H21F2NO
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
SMILESO=Cc1cccc(CC2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H21F2NO/c18-17(19)6-4-15(5-7-17)20-16-10-14(16)9-12-2-1-3-13(8-12)11-21/h1-3,8,11,14-16,20H,4-7,9-10H2
InChIKeyVZEHHFGLTFAFEN-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde?
The IUPAC name of 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde (CID 144605377) is 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde?
The canonical SMILES for 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde is O=Cc1cccc(CC2CC2NC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde?
The InChIKey is VZEHHFGLTFAFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c18-17(19)6-4-15(5-7-17)20-16-10-14(16)9-12-2-1-3-13(8-12)11-21/h1-3,8,11,14-16,20H,4-7,9-10H2.
What are the key properties of 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde?
3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde has a molecular weight of 293.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde is sourced from PubChem (CID 144605377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).