2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline

C14H14F8IN — CID 177446076

IUPAC2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
SMILESCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc(CC)c1N
InChIInChI=1S/C14H14F8IN/c1-3-7-5-9(6-8(4-2)10(7)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h5-6H,3-4,24H2,1-2H3
InChIKeyIJARHAFHMOOJRO-UHFFFAOYSA-N
MW475.16 g/mol
LogP5.78
Rot. Bonds6

About 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline

2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline (PubChem CID 177446076) has the molecular formula C14H14F8IN and a molecular weight of 475.16 g/mol. Its IUPAC name is 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline.

Molecular Properties

Compound Name2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
PubChem CID177446076
Molecular FormulaC14H14F8IN
Molecular Weight475.16 g/mol
Exact Mass475.00
IUPAC Name2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
SMILESCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc(CC)c1N
InChIInChI=1S/C14H14F8IN/c1-3-7-5-9(6-8(4-2)10(7)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h5-6H,3-4,24H2,1-2H3
InChIKeyIJARHAFHMOOJRO-UHFFFAOYSA-N
XLogP5.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.16
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline?
The IUPAC name of 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline (CID 177446076) is 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline.
What is the SMILES notation for 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline?
The canonical SMILES for 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline is CCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)cc(CC)c1N.
What is the InChIKey of 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline?
The InChIKey is IJARHAFHMOOJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F8IN/c1-3-7-5-9(6-8(4-2)10(7)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h5-6H,3-4,24H2,1-2H3.
What are the key properties of 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline?
2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline has a molecular weight of 475.16 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline is sourced from PubChem (CID 177446076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).