2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one

C17H14F6N2O — CID 151270804

IUPAC2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
SMILESNc1ccc(C(C(=O)C(c2ccc(N)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O/c18-16(19,20)13(9-1-5-11(24)6-2-9)15(26)14(17(21,22)23)10-3-7-12(25)8-4-10/h1-8,13-14H,24-25H2
InChIKeyNWHYIXWQFOURIX-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.41
Rot. Bonds4

About 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one

2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one (PubChem CID 151270804) has the molecular formula C17H14F6N2O and a molecular weight of 376.30 g/mol. Its IUPAC name is 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
PubChem CID151270804
Molecular FormulaC17H14F6N2O
Molecular Weight376.30 g/mol
Exact Mass376.10
IUPAC Name2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
SMILESNc1ccc(C(C(=O)C(c2ccc(N)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O/c18-16(19,20)13(9-1-5-11(24)6-2-9)15(26)14(17(21,22)23)10-3-7-12(25)8-4-10/h1-8,13-14H,24-25H2
InChIKeyNWHYIXWQFOURIX-UHFFFAOYSA-N
XLogP4.41
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide
CID 178113430
2-(4-aminophenyl)-3,3,3-trifluoro-N-(1-hydroxypropan-2-yl)-N-propylpropanamide
CID 178113817
1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one
CID 140967876
1-(4-aminophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311154
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
CID 174920568
2-(4-aminophenyl)-4-methylpentan-3-one
CID 130817118
(4-aminophenyl)-sulfanylmethanol
CID 144898158
3,3,3-trifluoro-2-phenylpropanoyl bromide
CID 174737113
N-[2-(4-aminophenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 107335113
4-[4-(4-aminophenyl)phenyl]-4-hydroxybutanoic acid
CID 21437925
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
2-(4-aminophenyl)-5,5-difluoropentanoate
CID 154438667

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one?
The IUPAC name of 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one (CID 151270804) is 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one.
What is the SMILES notation for 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one?
The canonical SMILES for 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one is Nc1ccc(C(C(=O)C(c2ccc(N)cc2)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one?
The InChIKey is NWHYIXWQFOURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O/c18-16(19,20)13(9-1-5-11(24)6-2-9)15(26)14(17(21,22)23)10-3-7-12(25)8-4-10/h1-8,13-14H,24-25H2.
What are the key properties of 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one?
2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one has a molecular weight of 376.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one is sourced from PubChem (CID 151270804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).