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

C18H14ClF6NO2 — CID 91228351

IUPAC[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate
SMILESCC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF6NO2/c1-10(11-2-6-13(19)7-3-11)15(27)28-16(17(20,21)22,18(23,24)25)12-4-8-14(26)9-5-12/h2-10H,26H2,1H3
InChIKeyBMAVYDYGBDROAU-UHFFFAOYSA-N
MW425.76 g/mol
LogP5.59
Rot. Bonds4

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

[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate (PubChem CID 91228351) has the molecular formula C18H14ClF6NO2 and a molecular weight of 425.76 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate
PubChem CID91228351
Molecular FormulaC18H14ClF6NO2
Molecular Weight425.76 g/mol
Exact Mass425.06
IUPAC Name[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate
SMILESCC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF6NO2/c1-10(11-2-6-13(19)7-3-11)15(27)28-16(17(20,21)22,18(23,24)25)12-4-8-14(26)9-5-12/h2-10H,26H2,1H3
InChIKeyBMAVYDYGBDROAU-UHFFFAOYSA-N
XLogP5.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate?
The IUPAC name of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate (CID 91228351) is [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate is CC(C(=O)OC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate?
The InChIKey is BMAVYDYGBDROAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6NO2/c1-10(11-2-6-13(19)7-3-11)15(27)28-16(17(20,21)22,18(23,24)25)12-4-8-14(26)9-5-12/h2-10H,26H2,1H3.
What are the key properties of [2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate?
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(4-chlorophenyl)propanoate has a molecular weight of 425.76 g/mol, XLogP of 5.59, 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-(4-chlorophenyl)propanoate is sourced from PubChem (CID 91228351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).