3-(1,1-difluoroethyl)-4-fluoroaniline

C8H8F3N — CID 23445006

IUPAC3-(1,1-difluoroethyl)-4-fluoroaniline
SMILESCC(F)(F)c1cc(N)ccc1F
InChIInChI=1S/C8H8F3N/c1-8(10,11)6-4-5(12)2-3-7(6)9/h2-4H,12H2,1H3
InChIKeyKPFHVJDYMDWZLX-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.52
Rot. Bonds1

About 3-(1,1-difluoroethyl)-4-fluoroaniline

3-(1,1-difluoroethyl)-4-fluoroaniline (PubChem CID 23445006) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-fluoroaniline
PubChem CID23445006
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-(1,1-difluoroethyl)-4-fluoroaniline
SMILESCC(F)(F)c1cc(N)ccc1F
InChIInChI=1S/C8H8F3N/c1-8(10,11)6-4-5(12)2-3-7(6)9/h2-4H,12H2,1H3
InChIKeyKPFHVJDYMDWZLX-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.52
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-(1,1-difluoroethyl)-4-fluoroaniline?
The IUPAC name of 3-(1,1-difluoroethyl)-4-fluoroaniline (CID 23445006) is 3-(1,1-difluoroethyl)-4-fluoroaniline.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-fluoroaniline?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-fluoroaniline is CC(F)(F)c1cc(N)ccc1F.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-fluoroaniline?
The InChIKey is KPFHVJDYMDWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-8(10,11)6-4-5(12)2-3-7(6)9/h2-4H,12H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-fluoroaniline?
3-(1,1-difluoroethyl)-4-fluoroaniline has a molecular weight of 175.15 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-fluoroaniline is sourced from PubChem (CID 23445006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).