4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline

C17H12F10N2 — CID 22908509

IUPAC4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F10N2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8H,28-29H2
InChIKeyFCJXAMZSWIKOAR-UHFFFAOYSA-N
MW434.28 g/mol
LogP5.53
Rot. Bonds4

About 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline

4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline (PubChem CID 22908509) has the molecular formula C17H12F10N2 and a molecular weight of 434.28 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
PubChem CID22908509
Molecular FormulaC17H12F10N2
Molecular Weight434.28 g/mol
Exact Mass434.08
IUPAC Name4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F10N2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8H,28-29H2
InChIKeyFCJXAMZSWIKOAR-UHFFFAOYSA-N
XLogP5.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline?
The IUPAC name of 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline (CID 22908509) is 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline.
What is the SMILES notation for 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline?
The canonical SMILES for 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline is Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline?
The InChIKey is FCJXAMZSWIKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F10N2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8H,28-29H2.
What are the key properties of 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline?
4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline has a molecular weight of 434.28 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline is sourced from PubChem (CID 22908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).