N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide

C8H16F2N4O — CID 22752152

IUPACN-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(F)F
InChIInChI=1S/C8H16F2N4O/c1-5(15)14-6(7(9)10)3-2-4-13-8(11)12/h6-7H,2-4H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyWPLXAPMLHPXYAT-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.19
Rot. Bonds6

About N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide

N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide (PubChem CID 22752152) has the molecular formula C8H16F2N4O and a molecular weight of 222.24 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide
PubChem CID22752152
Molecular FormulaC8H16F2N4O
Molecular Weight222.24 g/mol
Exact Mass222.13
IUPAC NameN-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(F)F
InChIInChI=1S/C8H16F2N4O/c1-5(15)14-6(7(9)10)3-2-4-13-8(11)12/h6-7H,2-4H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyWPLXAPMLHPXYAT-UHFFFAOYSA-N
XLogP-0.19
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide (CID 22752152) is N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide is CC(=O)NC(CCCN=C(N)N)C(F)F.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide?
The InChIKey is WPLXAPMLHPXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N4O/c1-5(15)14-6(7(9)10)3-2-4-13-8(11)12/h6-7H,2-4H2,1H3,(H,14,15)(H4,11,12,13).
What are the key properties of N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide?
N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide has a molecular weight of 222.24 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1,1-difluoropentan-2-yl]acetamide is sourced from PubChem (CID 22752152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).