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

C15H12F6N2 — CID 630566

IUPAC3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
SMILESNc1cccc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(22)7-9)10-4-2-6-12(23)8-10/h1-8H,22-23H2
InChIKeyUVUCUHVQYAPMEU-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.26
Rot. Bonds2

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

3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline (PubChem CID 630566) has the molecular formula C15H12F6N2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
PubChem CID630566
Molecular FormulaC15H12F6N2
Molecular Weight334.26 g/mol
Exact Mass334.09
IUPAC Name3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
SMILESNc1cccc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(22)7-9)10-4-2-6-12(23)8-10/h1-8H,22-23H2
InChIKeyUVUCUHVQYAPMEU-UHFFFAOYSA-N
XLogP4.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.26
H-Bond Donors ≤ 52
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 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The IUPAC name of 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline (CID 630566) is 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline.
What is the SMILES notation for 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The canonical SMILES for 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline is Nc1cccc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The InChIKey is UVUCUHVQYAPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(22)7-9)10-4-2-6-12(23)8-10/h1-8H,22-23H2.
What are the key properties of 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline is sourced from PubChem (CID 630566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).