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

C9H7F6N — CID 87432077

IUPAC2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6N/c10-7(11)8(12,9(13,14)15)5-3-1-2-4-6(5)16/h1-4,7H,16H2
InChIKeyCDGJXCJNNBGKKS-UHFFFAOYSA-N
MW243.15 g/mol
LogP3.26
Rot. Bonds2

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

2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline (PubChem CID 87432077) has the molecular formula C9H7F6N and a molecular weight of 243.15 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline.

Molecular Properties

Compound Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline
PubChem CID87432077
Molecular FormulaC9H7F6N
Molecular Weight243.15 g/mol
Exact Mass243.05
IUPAC Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6N/c10-7(11)8(12,9(13,14)15)5-3-1-2-4-6(5)16/h1-4,7H,16H2
InChIKeyCDGJXCJNNBGKKS-UHFFFAOYSA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.26
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-hexafluoropropan-2-yl)aniline?
The IUPAC name of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline (CID 87432077) is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline.
What is the SMILES notation for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline?
The canonical SMILES for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline is Nc1ccccc1C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline?
The InChIKey is CDGJXCJNNBGKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N/c10-7(11)8(12,9(13,14)15)5-3-1-2-4-6(5)16/h1-4,7H,16H2.
What are the key properties of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline?
2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline has a molecular weight of 243.15 g/mol, XLogP of 3.26, 2 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-hexafluoropropan-2-yl)aniline is sourced from PubChem (CID 87432077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).