3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline

C8H5ClF5NO — CID 131375082

IUPAC3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(Cl)c(C(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF5NO/c9-4-1-3(15)2-5(6(4)7(10)11)16-8(12,13)14/h1-2,7H,15H2
InChIKeyPPFSRHLCYTYUIM-UHFFFAOYSA-N
MW261.58 g/mol
LogP3.76
Rot. Bonds2

About 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline

3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline (PubChem CID 131375082) has the molecular formula C8H5ClF5NO and a molecular weight of 261.58 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline
PubChem CID131375082
Molecular FormulaC8H5ClF5NO
Molecular Weight261.58 g/mol
Exact Mass261.00
IUPAC Name3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(Cl)c(C(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF5NO/c9-4-1-3(15)2-5(6(4)7(10)11)16-8(12,13)14/h1-2,7H,15H2
InChIKeyPPFSRHLCYTYUIM-UHFFFAOYSA-N
XLogP3.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)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-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline (CID 131375082) is 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline is Nc1cc(Cl)c(C(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline?
The InChIKey is PPFSRHLCYTYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO/c9-4-1-3(15)2-5(6(4)7(10)11)16-8(12,13)14/h1-2,7H,15H2.
What are the key properties of 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline?
3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline has a molecular weight of 261.58 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethyl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 131375082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).