3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline

C11H12F5NO — CID 82787858

IUPAC3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
SMILESNc1ccc(OCCCC(F)(F)F)c(C(F)F)c1
InChIInChI=1S/C11H12F5NO/c12-10(13)8-6-7(17)2-3-9(8)18-5-1-4-11(14,15)16/h2-3,6,10H,1,4-5,17H2
InChIKeyXRRAVPOVIDHBBX-UHFFFAOYSA-N
MW269.21 g/mol
LogP3.93
Rot. Bonds5

About 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline

3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline (PubChem CID 82787858) has the molecular formula C11H12F5NO and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
PubChem CID82787858
Molecular FormulaC11H12F5NO
Molecular Weight269.21 g/mol
Exact Mass269.08
IUPAC Name3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
SMILESNc1ccc(OCCCC(F)(F)F)c(C(F)F)c1
InChIInChI=1S/C11H12F5NO/c12-10(13)8-6-7(17)2-3-9(8)18-5-1-4-11(14,15)16/h2-3,6,10H,1,4-5,17H2
InChIKeyXRRAVPOVIDHBBX-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)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 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline (CID 82787858) is 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline is Nc1ccc(OCCCC(F)(F)F)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline?
The InChIKey is XRRAVPOVIDHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO/c12-10(13)8-6-7(17)2-3-9(8)18-5-1-4-11(14,15)16/h2-3,6,10H,1,4-5,17H2.
What are the key properties of 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline?
3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline has a molecular weight of 269.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline is sourced from PubChem (CID 82787858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).