3-(difluoromethyl)-4-fluoroaniline

C7H6F3N — CID 23445076

IUPAC3-(difluoromethyl)-4-fluoroaniline
SMILESNc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C7H6F3N/c8-6-2-1-4(11)3-5(6)7(9)10/h1-3,7H,11H2
InChIKeyIFWSBTBYKXRINT-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.35
Rot. Bonds1

About 3-(difluoromethyl)-4-fluoroaniline

3-(difluoromethyl)-4-fluoroaniline (PubChem CID 23445076) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-fluoroaniline
PubChem CID23445076
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name3-(difluoromethyl)-4-fluoroaniline
SMILESNc1ccc(F)c(C(F)F)c1
InChIInChI=1S/C7H6F3N/c8-6-2-1-4(11)3-5(6)7(9)10/h1-3,7H,11H2
InChIKeyIFWSBTBYKXRINT-UHFFFAOYSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoroaniline?
The IUPAC name of 3-(difluoromethyl)-4-fluoroaniline (CID 23445076) is 3-(difluoromethyl)-4-fluoroaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-fluoroaniline?
The canonical SMILES for 3-(difluoromethyl)-4-fluoroaniline is Nc1ccc(F)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-fluoroaniline?
The InChIKey is IFWSBTBYKXRINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-6-2-1-4(11)3-5(6)7(9)10/h1-3,7H,11H2.
What are the key properties of 3-(difluoromethyl)-4-fluoroaniline?
3-(difluoromethyl)-4-fluoroaniline has a molecular weight of 161.13 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-fluoroaniline is sourced from PubChem (CID 23445076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).