4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde

C9H9F2NO2 — CID 131123262

IUPAC4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
SMILESN[C@](O)(c1ccc(C=O)cc1)C(F)F
InChIInChI=1S/C9H9F2NO2/c10-8(11)9(12,14)7-3-1-6(5-13)2-4-7/h1-5,8,14H,12H2/t9-/m0/s1
InChIKeyKEAJAZHQIONCPF-VIFPVBQESA-N
MW201.17 g/mol
LogP0.87
Rot. Bonds3

About 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde

4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde (PubChem CID 131123262) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
PubChem CID131123262
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
SMILESN[C@](O)(c1ccc(C=O)cc1)C(F)F
InChIInChI=1S/C9H9F2NO2/c10-8(11)9(12,14)7-3-1-6(5-13)2-4-7/h1-5,8,14H,12H2/t9-/m0/s1
InChIKeyKEAJAZHQIONCPF-VIFPVBQESA-N
XLogP0.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
CID 171260832
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)benzaldehyde
CID 175229696
fluoroform;4-hydroxybenzaldehyde
CID 158009924
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
CID 171191274
4-(1,1-difluoroprop-2-enyl)benzaldehyde
CID 125492503
4-(1-fluoro-2-methylpropan-2-yl)benzaldehyde
CID 105438723

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde (CID 131123262) is 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde is N[C@](O)(c1ccc(C=O)cc1)C(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde?
The InChIKey is KEAJAZHQIONCPF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-8(11)9(12,14)7-3-1-6(5-13)2-4-7/h1-5,8,14H,12H2/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde?
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde has a molecular weight of 201.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde is sourced from PubChem (CID 131123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).