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

C12H12F7N — CID 22349000

IUPACN-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
SMILESFCCCCCC(F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F7N/c13-5-3-1-2-4-6(14)20-12-10(18)8(16)7(15)9(17)11(12)19/h6,20H,1-5H2
InChIKeyBKEWEIRYNBMWAD-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.62
Rot. Bonds7

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

N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline (PubChem CID 22349000) has the molecular formula C12H12F7N and a molecular weight of 303.22 g/mol. Its IUPAC name is N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
PubChem CID22349000
Molecular FormulaC12H12F7N
Molecular Weight303.22 g/mol
Exact Mass303.09
IUPAC NameN-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline
SMILESFCCCCCC(F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F7N/c13-5-3-1-2-4-6(14)20-12-10(18)8(16)7(15)9(17)11(12)19/h6,20H,1-5H2
InChIKeyBKEWEIRYNBMWAD-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

4-fluoro-N-propylaniline
CID 22669157
Benzenamine, 4-fluoro-N-(1-methylethyl)-
CID 154403
Aniline, N-(2,2,2-trifluoroethyl)-
CID 9596
Benzenamine, 2,3,4,5,6-pentafluoro-N-methyl-
CID 136940
N-ethyl-4-fluoroaniline
CID 4962184
1-(Pentafluorophenyl)piperazine hydrochloride
CID 16196026
4-fluoro-N-hexylaniline
CID 10932354
N-(2,2-difluoroethyl)aniline
CID 14965076
N-cyclopentyl-4-fluoroaniline
CID 28466124
1,2-Ethanediamine, N,N'-bis(2,3,5,6-tetrafluorophenyl)-
CID 9998356
N-Allyl-N-(4-fluorophenyl)amine
CID 11829634
Benzenamine, 2,3,4,5,6-pentafluoro-N,N-dimethyl-
CID 137219

Frequently Asked Questions

What is the IUPAC name of N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline (CID 22349000) is N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline is FCCCCCC(F)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
The InChIKey is BKEWEIRYNBMWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7N/c13-5-3-1-2-4-6(14)20-12-10(18)8(16)7(15)9(17)11(12)19/h6,20H,1-5H2.
What are the key properties of N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline?
N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline has a molecular weight of 303.22 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-difluorohexyl)-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 22349000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).