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

C17H25F2N3PU- — CID 167493377

IUPAC3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium
SMILESCC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)P)cc1.[U]
InChIInChI=1S/C13H13F2N3P.2C2H6.U/c1-8-12(17-7-6-11(16)18-8)9-2-4-10(5-3-9)13(14,15)19;2*1-2;/h2,4-6H,7,16,19H2,1H3;2*1-2H3;/q-1;;;
InChIKeyRIBNRJWIFWNFRH-UHFFFAOYSA-N
MW578.41 g/mol
LogP4.53
Rot. Bonds2

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

3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium (PubChem CID 167493377) has the molecular formula C17H25F2N3PU- and a molecular weight of 578.41 g/mol. Its IUPAC name is 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium.

Molecular Properties

Compound Name3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium
PubChem CID167493377
Molecular FormulaC17H25F2N3PU-
Molecular Weight578.41 g/mol
Exact Mass578.23
IUPAC Name3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium
SMILESCC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)P)cc1.[U]
InChIInChI=1S/C13H13F2N3P.2C2H6.U/c1-8-12(17-7-6-11(16)18-8)9-2-4-10(5-3-9)13(14,15)19;2*1-2;/h2,4-6H,7,16,19H2,1H3;2*1-2H3;/q-1;;;
InChIKeyRIBNRJWIFWNFRH-UHFFFAOYSA-N
XLogP4.53
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium?
The IUPAC name of 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium (CID 167493377) is 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium.
What is the SMILES notation for 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium?
The canonical SMILES for 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium is CC.CC.CC1=NC(N)=CCN=C1c1[c-]cc(C(F)(F)P)cc1.[U].
What is the InChIKey of 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium?
The InChIKey is RIBNRJWIFWNFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3P.2C2H6.U/c1-8-12(17-7-6-11(16)18-8)9-2-4-10(5-3-9)13(14,15)19;2*1-2;/h2,4-6H,7,16,19H2,1H3;2*1-2H3;/q-1;;;.
What are the key properties of 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium?
3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium has a molecular weight of 578.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[difluoro(phosphanyl)methyl]benzene-6-id-1-yl]-2-methyl-5H-1,4-diazepin-7-amine;ethane;uranium is sourced from PubChem (CID 167493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).