3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline

C12H4F7N — CID 118991076

IUPAC3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline
SMILESNc1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C12H4F7N/c13-4-1-3(20)2-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H,20H2
InChIKeyJAEVQISUUUOABS-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.91
Rot. Bonds1

About 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline

3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline (PubChem CID 118991076) has the molecular formula C12H4F7N and a molecular weight of 295.16 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline
PubChem CID118991076
Molecular FormulaC12H4F7N
Molecular Weight295.16 g/mol
Exact Mass295.02
IUPAC Name3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline
SMILESNc1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C12H4F7N/c13-4-1-3(20)2-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H,20H2
InChIKeyJAEVQISUUUOABS-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline?
The IUPAC name of 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline (CID 118991076) is 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline is Nc1cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline?
The InChIKey is JAEVQISUUUOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F7N/c13-4-1-3(20)2-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H,20H2.
What are the key properties of 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline?
3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline has a molecular weight of 295.16 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline is sourced from PubChem (CID 118991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).