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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Related Compounds

3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine
CID 144605469
3-(oxan-4-ylmethyl)benzaldehyde
CID 105456277
3-(oxetan-3-ylmethyl)benzaldehyde
CID 176709623
3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde
CID 84725533
3-(2-oxoethyl)benzaldehyde
CID 54321672
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide;hydrochloride
CID 118304120
3-prop-2-ynylbenzaldehyde
CID 55262963
3-(methylaminomethyl)benzaldehyde
CID 20724862
5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209080
1,1-diethoxyethane;ethene;3-[(3-ethylcyclohexyl)methyl]benzaldehyde
CID 88539733
3-(ethylaminomethyl)benzaldehyde
CID 90105279
benzene-1,3-dicarbaldehyde;ethane
CID 91375977

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).