2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline

C12H16F2N2O — CID 118459558

IUPAC2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline
SMILESCCC(C)=NOCc1c(N)cccc1C(F)F
InChIInChI=1S/C12H16F2N2O/c1-3-8(2)16-17-7-10-9(12(13)14)5-4-6-11(10)15/h4-6,12H,3,7,15H2,1-2H3
InChIKeyPIFZYHMIHLKXPX-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.51
Rot. Bonds5

About 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline

2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline (PubChem CID 118459558) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline
PubChem CID118459558
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline
SMILESCCC(C)=NOCc1c(N)cccc1C(F)F
InChIInChI=1S/C12H16F2N2O/c1-3-8(2)16-17-7-10-9(12(13)14)5-4-6-11(10)15/h4-6,12H,3,7,15H2,1-2H3
InChIKeyPIFZYHMIHLKXPX-UHFFFAOYSA-N
XLogP3.51
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline?
The IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline (CID 118459558) is 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline.
What is the SMILES notation for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline?
The canonical SMILES for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline is CCC(C)=NOCc1c(N)cccc1C(F)F.
What is the InChIKey of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline?
The InChIKey is PIFZYHMIHLKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-3-8(2)16-17-7-10-9(12(13)14)5-4-6-11(10)15/h4-6,12H,3,7,15H2,1-2H3.
What are the key properties of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline?
2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline has a molecular weight of 242.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)aniline is sourced from PubChem (CID 118459558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).