[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate

C18H15F6NO2 — CID 91019979

IUPAC[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
SMILESCC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H15F6NO2/c1-11(12-5-3-2-4-6-12)15(26)27-16(17(19,20)21,18(22,23)24)13-7-9-14(25)10-8-13/h2-11H,25H2,1H3
InChIKeyTXUXOYHAXZUZFP-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.94
Rot. Bonds4

About [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate

[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate (PubChem CID 91019979) has the molecular formula C18H15F6NO2 and a molecular weight of 391.31 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
PubChem CID91019979
Molecular FormulaC18H15F6NO2
Molecular Weight391.31 g/mol
Exact Mass391.10
IUPAC Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
SMILESCC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H15F6NO2/c1-11(12-5-3-2-4-6-12)15(26)27-16(17(19,20)21,18(22,23)24)13-7-9-14(25)10-8-13/h2-11H,25H2,1H3
InChIKeyTXUXOYHAXZUZFP-UHFFFAOYSA-N
XLogP4.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 87546322
methyl 2-(4-aminophenyl)propanoate
CID 3016109
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-(4-aminophenyl)-2-methyl-1-phenylpropan-1-ol
CID 22890028
[2-[4-[(2,2-diphenylacetyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate
CID 2314893
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,4-dichlorobenzoate
CID 2319734
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
3-(4-aminophenyl)-2-oxobutanoic acid
CID 58875209
ethenyl 2-phenylpropanoate
CID 11116578

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?
The IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate (CID 91019979) is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate.
What is the SMILES notation for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?
The canonical SMILES for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate is CC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?
The InChIKey is TXUXOYHAXZUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2/c1-11(12-5-3-2-4-6-12)15(26)27-16(17(19,20)21,18(22,23)24)13-7-9-14(25)10-8-13/h2-11H,25H2,1H3.
What are the key properties of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate has a molecular weight of 391.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate is sourced from PubChem (CID 91019979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).