2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C12H14F5NO — CID 112589351

IUPAC2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-12(2,3)19-5-4-18-11-9(16)7(14)6(13)8(15)10(11)17/h18H,4-5H2,1-3H3
InChIKeyNPSSYEJSGNQUHL-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.61
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 112589351) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID112589351
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-12(2,3)19-5-4-18-11-9(16)7(14)6(13)8(15)10(11)17/h18H,4-5H2,1-3H3
InChIKeyNPSSYEJSGNQUHL-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 112589351) is 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CC(C)(C)OCCNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is NPSSYEJSGNQUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-12(2,3)19-5-4-18-11-9(16)7(14)6(13)8(15)10(11)17/h18H,4-5H2,1-3H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 283.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 112589351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).