2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

C9H6F7N — CID 87429261

IUPAC2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h1-4H,17H2
InChIKeyQRMLHTWYKDXVNL-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.56
Rot. Bonds1

About 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (PubChem CID 87429261) has the molecular formula C9H6F7N and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
PubChem CID87429261
Molecular FormulaC9H6F7N
Molecular Weight261.14 g/mol
Exact Mass261.04
IUPAC Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h1-4H,17H2
InChIKeyQRMLHTWYKDXVNL-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (CID 87429261) is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.
What is the SMILES notation for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The canonical SMILES for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The InChIKey is QRMLHTWYKDXVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h1-4H,17H2.
What are the key properties of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline has a molecular weight of 261.14 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is sourced from PubChem (CID 87429261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).