3-(2-aminophenyl)-2,2-difluorobutanal

C10H11F2NO — CID 173286088

IUPAC3-(2-aminophenyl)-2,2-difluorobutanal
SMILESCC(c1ccccc1N)C(F)(F)C=O
InChIInChI=1S/C10H11F2NO/c1-7(10(11,12)6-14)8-4-2-3-5-9(8)13/h2-7H,13H2,1H3
InChIKeyHTJDDCSBCXTOPU-UHFFFAOYSA-N
MW199.20 g/mol
LogP2.21
Rot. Bonds3

About 3-(2-aminophenyl)-2,2-difluorobutanal

3-(2-aminophenyl)-2,2-difluorobutanal (PubChem CID 173286088) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2,2-difluorobutanal.

Molecular Properties

Compound Name3-(2-aminophenyl)-2,2-difluorobutanal
PubChem CID173286088
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name3-(2-aminophenyl)-2,2-difluorobutanal
SMILESCC(c1ccccc1N)C(F)(F)C=O
InChIInChI=1S/C10H11F2NO/c1-7(10(11,12)6-14)8-4-2-3-5-9(8)13/h2-7H,13H2,1H3
InChIKeyHTJDDCSBCXTOPU-UHFFFAOYSA-N
XLogP2.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-2,2-difluorobutanal?
The IUPAC name of 3-(2-aminophenyl)-2,2-difluorobutanal (CID 173286088) is 3-(2-aminophenyl)-2,2-difluorobutanal.
What is the SMILES notation for 3-(2-aminophenyl)-2,2-difluorobutanal?
The canonical SMILES for 3-(2-aminophenyl)-2,2-difluorobutanal is CC(c1ccccc1N)C(F)(F)C=O.
What is the InChIKey of 3-(2-aminophenyl)-2,2-difluorobutanal?
The InChIKey is HTJDDCSBCXTOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO/c1-7(10(11,12)6-14)8-4-2-3-5-9(8)13/h2-7H,13H2,1H3.
What are the key properties of 3-(2-aminophenyl)-2,2-difluorobutanal?
3-(2-aminophenyl)-2,2-difluorobutanal has a molecular weight of 199.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2,2-difluorobutanal is sourced from PubChem (CID 173286088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).