2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline

C11H10F7N — CID 22637744

IUPAC2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline
SMILESCCCC(F)N(CF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F7N/c1-2-3-5(13)19(4-12)11-9(17)7(15)6(14)8(16)10(11)18/h5H,2-4H2,1H3
InChIKeyBRDQTBDUTBIOSA-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.21
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline

2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline (PubChem CID 22637744) has the molecular formula C11H10F7N and a molecular weight of 289.19 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline
PubChem CID22637744
Molecular FormulaC11H10F7N
Molecular Weight289.19 g/mol
Exact Mass289.07
IUPAC Name2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline
SMILESCCCC(F)N(CF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F7N/c1-2-3-5(13)19(4-12)11-9(17)7(15)6(14)8(16)10(11)18/h5H,2-4H2,1H3
InChIKeyBRDQTBDUTBIOSA-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
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 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline (CID 22637744) is 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline is CCCC(F)N(CF)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline?
The InChIKey is BRDQTBDUTBIOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7N/c1-2-3-5(13)19(4-12)11-9(17)7(15)6(14)8(16)10(11)18/h5H,2-4H2,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline?
2,3,4,5,6-pentafluoro-N-(1-fluorobutyl)-N-(fluoromethyl)aniline has a molecular weight of 289.19 g/mol, XLogP of 4.21, 5 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-(1-fluorobutyl)-N-(fluoromethyl)aniline is sourced from PubChem (CID 22637744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).