4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine

C15H14F6N4 — CID 138563376

IUPAC4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)C(F)(c2ccc(N)c(N)c2)C(F)(F)F)cc1N
InChIInChI=1S/C15H14F6N4/c16-13(15(19,20)21,7-1-3-9(22)11(24)5-7)14(17,18)8-2-4-10(23)12(25)6-8/h1-6H,22-25H2
InChIKeyZBHBGCPRQVZOML-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.53
Rot. Bonds3

About 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine

4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine (PubChem CID 138563376) has the molecular formula C15H14F6N4 and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
PubChem CID138563376
Molecular FormulaC15H14F6N4
Molecular Weight364.29 g/mol
Exact Mass364.11
IUPAC Name4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)C(F)(c2ccc(N)c(N)c2)C(F)(F)F)cc1N
InChIInChI=1S/C15H14F6N4/c16-13(15(19,20)21,7-1-3-9(22)11(24)5-7)14(17,18)8-2-4-10(23)12(25)6-8/h1-6H,22-25H2
InChIKeyZBHBGCPRQVZOML-UHFFFAOYSA-N
XLogP3.53
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.53
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 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine (CID 138563376) is 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine is Nc1ccc(C(F)(F)C(F)(c2ccc(N)c(N)c2)C(F)(F)F)cc1N.
What is the InChIKey of 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine?
The InChIKey is ZBHBGCPRQVZOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N4/c16-13(15(19,20)21,7-1-3-9(22)11(24)5-7)14(17,18)8-2-4-10(23)12(25)6-8/h1-6H,22-25H2.
What are the key properties of 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine?
4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine has a molecular weight of 364.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 138563376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).