ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium

C17H23F3N3U- — CID 167493387

IUPACethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium
SMILESCC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)F)cc1.[U]
InChIInChI=1S/C13H11F3N3.2C2H6.U/c1-8-12(18-7-6-11(17)19-8)9-2-4-10(5-3-9)13(14,15)16;2*1-2;/h2,4-6H,7,17H2,1H3;2*1-2H3;/q-1;;;
InChIKeyVQNVBWFUHJHTQN-UHFFFAOYSA-N
MW564.42 g/mol
LogP4.62
Rot. Bonds1

About ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium

ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium (PubChem CID 167493387) has the molecular formula C17H23F3N3U- and a molecular weight of 564.42 g/mol. Its IUPAC name is ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium.

Molecular Properties

Compound Nameethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium
PubChem CID167493387
Molecular FormulaC17H23F3N3U-
Molecular Weight564.42 g/mol
Exact Mass564.24
IUPAC Nameethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium
SMILESCC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)F)cc1.[U]
InChIInChI=1S/C13H11F3N3.2C2H6.U/c1-8-12(18-7-6-11(17)19-8)9-2-4-10(5-3-9)13(14,15)16;2*1-2;/h2,4-6H,7,17H2,1H3;2*1-2H3;/q-1;;;
InChIKeyVQNVBWFUHJHTQN-UHFFFAOYSA-N
XLogP4.62
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium?
The IUPAC name of ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium (CID 167493387) is ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium.
What is the SMILES notation for ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium?
The canonical SMILES for ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium is CC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)F)cc1.[U].
What is the InChIKey of ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium?
The InChIKey is VQNVBWFUHJHTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N3.2C2H6.U/c1-8-12(18-7-6-11(17)19-8)9-2-4-10(5-3-9)13(14,15)16;2*1-2;/h2,4-6H,7,17H2,1H3;2*1-2H3;/q-1;;;.
What are the key properties of ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium?
ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium has a molecular weight of 564.42 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5H-1,4-diazepin-7-amine;uranium is sourced from PubChem (CID 167493387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).