2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline

C16H13F14N — CID 22637765

IUPAC2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESCCCCCCN(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F14N/c1-2-3-4-5-6-31(12-10(20)8(18)7(17)9(19)11(12)21)16(29,30)14(24,25)13(22,23)15(26,27)28/h2-6H2,1H3
InChIKeyAUJBSMJSGMGOQC-UHFFFAOYSA-N
MW485.26 g/mol
LogP7.19
Rot. Bonds9

About 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline

2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (PubChem CID 22637765) has the molecular formula C16H13F14N and a molecular weight of 485.26 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
PubChem CID22637765
Molecular FormulaC16H13F14N
Molecular Weight485.26 g/mol
Exact Mass485.08
IUPAC Name2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESCCCCCCN(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F14N/c1-2-3-4-5-6-31(12-10(20)8(18)7(17)9(19)11(12)21)16(29,30)14(24,25)13(22,23)15(26,27)28/h2-6H2,1H3
InChIKeyAUJBSMJSGMGOQC-UHFFFAOYSA-N
XLogP7.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 57.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (CID 22637765) is 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is CCCCCCN(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The InChIKey is AUJBSMJSGMGOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F14N/c1-2-3-4-5-6-31(12-10(20)8(18)7(17)9(19)11(12)21)16(29,30)14(24,25)13(22,23)15(26,27)28/h2-6H2,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline has a molecular weight of 485.26 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is sourced from PubChem (CID 22637765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).