3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide

C7H15F2N3OS — CID 165462077

IUPAC3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
SMILESNCCCCSCC(F)(F)C(=O)NN
InChIInChI=1S/C7H15F2N3OS/c8-7(9,6(13)12-11)5-14-4-2-1-3-10/h1-5,10-11H2,(H,12,13)
InChIKeyNCBVQMNRIGKREU-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.08
Rot. Bonds7

About 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide

3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide (PubChem CID 165462077) has the molecular formula C7H15F2N3OS and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide.

Molecular Properties

Compound Name3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
PubChem CID165462077
Molecular FormulaC7H15F2N3OS
Molecular Weight227.28 g/mol
Exact Mass227.09
IUPAC Name3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
SMILESNCCCCSCC(F)(F)C(=O)NN
InChIInChI=1S/C7H15F2N3OS/c8-7(9,6(13)12-11)5-14-4-2-1-3-10/h1-5,10-11H2,(H,12,13)
InChIKeyNCBVQMNRIGKREU-UHFFFAOYSA-N
XLogP0.08
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-[2-(methylamino)ethylsulfanyl]propanehydrazide
CID 165462272
3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
CID 165467274
2,2-difluoro-3-(4-hydroxybutan-2-ylsulfanyl)propanehydrazide
CID 165467276
methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
CID 79630231
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
CID 66216823
2,2-difluoro-3-(3-methylbutan-2-yloxy)propanehydrazide
CID 165467492
2,2-difluoro-3-[methyl(propyl)amino]propanehydrazide
CID 165463796
3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
CID 66218595
2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid
CID 18177525
N-(4-aminobutyl)-2,2,3,3,3-pentafluoropropanamide;hydrochloride
CID 140860233
(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
CID 18393057
5-(3-amino-2-methylpropyl)sulfanylpentanehydrazide
CID 66227651

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The IUPAC name of 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide (CID 165462077) is 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide.
What is the SMILES notation for 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The canonical SMILES for 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide is NCCCCSCC(F)(F)C(=O)NN.
What is the InChIKey of 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The InChIKey is NCBVQMNRIGKREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3OS/c8-7(9,6(13)12-11)5-14-4-2-1-3-10/h1-5,10-11H2,(H,12,13).
What are the key properties of 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide has a molecular weight of 227.28 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide is sourced from PubChem (CID 165462077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).