1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine

C13H26F4N4O3S — CID 161300570

IUPAC1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine
SMILESCCCC(N)(N)OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2.NN
InChIInChI=1S/C13H22F4N2O3S.H4N2/c1-2-5-11(18,19)22-23(20,21)13(16,17)12(14,15)10-7-8-3-4-9(10)6-8;1-2/h8-10H,2-7,18-19H2,1H3;1-2H2
InChIKeyVHOCRIUHFNMNKW-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.19
Rot. Bonds7

About 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine

1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine (PubChem CID 161300570) has the molecular formula C13H26F4N4O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine.

Molecular Properties

Compound Name1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine
PubChem CID161300570
Molecular FormulaC13H26F4N4O3S
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine
SMILESCCCC(N)(N)OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2.NN
InChIInChI=1S/C13H22F4N2O3S.H4N2/c1-2-5-11(18,19)22-23(20,21)13(16,17)12(14,15)10-7-8-3-4-9(10)6-8;1-2/h8-10H,2-7,18-19H2,1H3;1-2H2
InChIKeyVHOCRIUHFNMNKW-UHFFFAOYSA-N
XLogP1.19
TPSA147.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87984539
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87903046
[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 174626281
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 123896429
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
CID 161113417
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87760910
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87588450

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine?
The IUPAC name of 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine (CID 161300570) is 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine.
What is the SMILES notation for 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine?
The canonical SMILES for 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine is CCCC(N)(N)OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2.NN.
What is the InChIKey of 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine?
The InChIKey is VHOCRIUHFNMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F4N2O3S.H4N2/c1-2-5-11(18,19)22-23(20,21)13(16,17)12(14,15)10-7-8-3-4-9(10)6-8;1-2/h8-10H,2-7,18-19H2,1H3;1-2H2.
What are the key properties of 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine?
1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine has a molecular weight of 394.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine is sourced from PubChem (CID 161300570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).