4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline

C12H16F3NO — CID 121316415

IUPAC4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline
SMILESCC(C)(COCC(F)F)c1ccc(N)cc1F
InChIInChI=1S/C12H16F3NO/c1-12(2,7-17-6-11(14)15)9-4-3-8(16)5-10(9)13/h3-5,11H,6-7,16H2,1-2H3
InChIKeyODIWTLAGJVRRGW-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.97
Rot. Bonds5

About 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline

4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline (PubChem CID 121316415) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline
PubChem CID121316415
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline
SMILESCC(C)(COCC(F)F)c1ccc(N)cc1F
InChIInChI=1S/C12H16F3NO/c1-12(2,7-17-6-11(14)15)9-4-3-8(16)5-10(9)13/h3-5,11H,6-7,16H2,1-2H3
InChIKeyODIWTLAGJVRRGW-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline?
The IUPAC name of 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline (CID 121316415) is 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline?
The canonical SMILES for 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline is CC(C)(COCC(F)F)c1ccc(N)cc1F.
What is the InChIKey of 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline?
The InChIKey is ODIWTLAGJVRRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-12(2,7-17-6-11(14)15)9-4-3-8(16)5-10(9)13/h3-5,11H,6-7,16H2,1-2H3.
What are the key properties of 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline?
4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline has a molecular weight of 247.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3-fluoroaniline is sourced from PubChem (CID 121316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).