benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol

C10H12F6N2O — CID 91432816

IUPACbenzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)F.Nc1cccc(N)c1
InChIInChI=1S/C6H8N2.C4H4F6O/c7-5-2-1-3-6(8)4-5;1-2(11,3(5,6)7)4(8,9)10/h1-4H,7-8H2;11H,1H3
InChIKeyITNFBLZKJCUVEK-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.71
Rot. Bonds

About benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol

benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol (PubChem CID 91432816) has the molecular formula C10H12F6N2O and a molecular weight of 290.21 g/mol. Its IUPAC name is benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Namebenzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
PubChem CID91432816
Molecular FormulaC10H12F6N2O
Molecular Weight290.21 g/mol
Exact Mass290.09
IUPAC Namebenzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)F.Nc1cccc(N)c1
InChIInChI=1S/C6H8N2.C4H4F6O/c7-5-2-1-3-6(8)4-5;1-2(11,3(5,6)7)4(8,9)10/h1-4H,7-8H2;11H,1H3
InChIKeyITNFBLZKJCUVEK-UHFFFAOYSA-N
XLogP2.71
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.71
H-Bond Donors ≤ 53
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 benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol?
The IUPAC name of benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol (CID 91432816) is benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol.
What is the SMILES notation for benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol?
The canonical SMILES for benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol is CC(O)(C(F)(F)F)C(F)(F)F.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol?
The InChIKey is ITNFBLZKJCUVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C4H4F6O/c7-5-2-1-3-6(8)4-5;1-2(11,3(5,6)7)4(8,9)10/h1-4H,7-8H2;11H,1H3.
What are the key properties of benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol?
benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol has a molecular weight of 290.21 g/mol, XLogP of 2.71, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol is sourced from PubChem (CID 91432816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).