N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline

C12H12F7N — CID 22349022

IUPACN-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
SMILESCCCCC(F)C(F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F7N/c1-2-3-4-5(13)12(19)20-11-9(17)7(15)6(14)8(16)10(11)18/h5,12,20H,2-4H2,1H3
InChIKeyGZIOTSPEVHTYSK-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.62
Rot. Bonds6

About N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline

N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline (PubChem CID 22349022) has the molecular formula C12H12F7N and a molecular weight of 303.22 g/mol. Its IUPAC name is N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
PubChem CID22349022
Molecular FormulaC12H12F7N
Molecular Weight303.22 g/mol
Exact Mass303.09
IUPAC NameN-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
SMILESCCCCC(F)C(F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F7N/c1-2-3-4-5(13)12(19)20-11-9(17)7(15)6(14)8(16)10(11)18/h5,12,20H,2-4H2,1H3
InChIKeyGZIOTSPEVHTYSK-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline (CID 22349022) is N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline is CCCCC(F)C(F)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The InChIKey is GZIOTSPEVHTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7N/c1-2-3-4-5(13)12(19)20-11-9(17)7(15)6(14)8(16)10(11)18/h5,12,20H,2-4H2,1H3.
What are the key properties of N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline has a molecular weight of 303.22 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-difluorohexyl)-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 22349022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).