5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline

C17H18F6N4 — CID 150123604

IUPAC5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline
SMILESNCc1ccc(C(c2ccc(CN)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C17H18F6N4/c18-16(19,20)15(17(21,22)23,11-3-1-9(7-24)13(26)5-11)12-4-2-10(8-25)14(27)6-12/h1-6H,7-8,24-27H2
InChIKeyDZTKYAWICIXMEV-UHFFFAOYSA-N
MW392.35 g/mol
LogP3.18
Rot. Bonds4

About 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline

5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline (PubChem CID 150123604) has the molecular formula C17H18F6N4 and a molecular weight of 392.35 g/mol. Its IUPAC name is 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline.

Molecular Properties

Compound Name5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline
PubChem CID150123604
Molecular FormulaC17H18F6N4
Molecular Weight392.35 g/mol
Exact Mass392.14
IUPAC Name5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline
SMILESNCc1ccc(C(c2ccc(CN)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C17H18F6N4/c18-16(19,20)15(17(21,22)23,11-3-1-9(7-24)13(26)5-11)12-4-2-10(8-25)14(27)6-12/h1-6H,7-8,24-27H2
InChIKeyDZTKYAWICIXMEV-UHFFFAOYSA-N
XLogP3.18
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline?
The IUPAC name of 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline (CID 150123604) is 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline.
What is the SMILES notation for 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline?
The canonical SMILES for 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline is NCc1ccc(C(c2ccc(CN)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N.
What is the InChIKey of 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline?
The InChIKey is DZTKYAWICIXMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4/c18-16(19,20)15(17(21,22)23,11-3-1-9(7-24)13(26)5-11)12-4-2-10(8-25)14(27)6-12/h1-6H,7-8,24-27H2.
What are the key properties of 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline?
5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline has a molecular weight of 392.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline is sourced from PubChem (CID 150123604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).