bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium

C13H22F8N3+ — CID 157068146

IUPACbis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium
SMILESCC(C)[N+](=C(NCC(F)(F)C(F)F)NCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C13H21F8N3/c1-7(2)24(8(3)4)11(22-5-12(18,19)9(14)15)23-6-13(20,21)10(16)17/h7-10H,5-6H2,1-4H3,(H,22,23)/p+1
InChIKeySZWHNQQENVGUSI-UHFFFAOYSA-O
MW372.32 g/mol
LogP3.15
Rot. Bonds8

About bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium

bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium (PubChem CID 157068146) has the molecular formula C13H22F8N3+ and a molecular weight of 372.32 g/mol. Its IUPAC name is bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium.

Molecular Properties

Compound Namebis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium
PubChem CID157068146
Molecular FormulaC13H22F8N3+
Molecular Weight372.32 g/mol
Exact Mass372.17
IUPAC Namebis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium
SMILESCC(C)[N+](=C(NCC(F)(F)C(F)F)NCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C13H21F8N3/c1-7(2)24(8(3)4)11(22-5-12(18,19)9(14)15)23-6-13(20,21)10(16)17/h7-10H,5-6H2,1-4H3,(H,22,23)/p+1
InChIKeySZWHNQQENVGUSI-UHFFFAOYSA-O
XLogP3.15
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520307
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621
1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520304
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
1-ethyl-1-methyl-3-(2,2,3,3-tetrafluoropropyl)urea
CID 106291111
4-hydroxy-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106295708
2-propan-2-yloxy-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 103528341
2-amino-2-methyl-N-(2,2,3,3-tetrafluoropropyl)butanamide
CID 106291936
(2S)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291529
(2R)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291723
2-sulfanyl-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 106295758
1-butyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520301

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium?
The IUPAC name of bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium (CID 157068146) is bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium.
What is the SMILES notation for bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium?
The canonical SMILES for bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium is CC(C)[N+](=C(NCC(F)(F)C(F)F)NCC(F)(F)C(F)F)C(C)C.
What is the InChIKey of bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium?
The InChIKey is SZWHNQQENVGUSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F8N3/c1-7(2)24(8(3)4)11(22-5-12(18,19)9(14)15)23-6-13(20,21)10(16)17/h7-10H,5-6H2,1-4H3,(H,22,23)/p+1.
What are the key properties of bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium?
bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium has a molecular weight of 372.32 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium is sourced from PubChem (CID 157068146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).