2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline

C21H15F6NO — CID 150670036

IUPAC2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline
SMILESNc1ccccc1Oc1ccccc1-c1ccccc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F6NO/c22-20(23,24)19(21(25,26)27)15-9-2-1-7-13(15)14-8-3-5-11-17(14)29-18-12-6-4-10-16(18)28/h1-12,19H,28H2
InChIKeyJFRNSGLDDWKXOZ-UHFFFAOYSA-N
MW411.35 g/mol
LogP6.94
Rot. Bonds4

About 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline

2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline (PubChem CID 150670036) has the molecular formula C21H15F6NO and a molecular weight of 411.35 g/mol. Its IUPAC name is 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline
PubChem CID150670036
Molecular FormulaC21H15F6NO
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline
SMILESNc1ccccc1Oc1ccccc1-c1ccccc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F6NO/c22-20(23,24)19(21(25,26)27)15-9-2-1-7-13(15)14-8-3-5-11-17(14)29-18-12-6-4-10-16(18)28/h1-12,19H,28H2
InChIKeyJFRNSGLDDWKXOZ-UHFFFAOYSA-N
XLogP6.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline?
The IUPAC name of 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline (CID 150670036) is 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline.
What is the SMILES notation for 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline?
The canonical SMILES for 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline is Nc1ccccc1Oc1ccccc1-c1ccccc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline?
The InChIKey is JFRNSGLDDWKXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO/c22-20(23,24)19(21(25,26)27)15-9-2-1-7-13(15)14-8-3-5-11-17(14)29-18-12-6-4-10-16(18)28/h1-12,19H,28H2.
What are the key properties of 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline?
2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline has a molecular weight of 411.35 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]phenoxy]aniline is sourced from PubChem (CID 150670036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).