1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine

C6H14F2N4 — CID 104887791

IUPAC1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N/CC(F)F)NN
InChIInChI=1S/C6H14F2N4/c1-4(2)11-6(12-9)10-3-5(7)8/h4-5H,3,9H2,1-2H3,(H2,10,11,12)
InChIKeyHWDPRVUHEXDDJL-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.07
Rot. Bonds3

About 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine

1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine (PubChem CID 104887791) has the molecular formula C6H14F2N4 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine
PubChem CID104887791
Molecular FormulaC6H14F2N4
Molecular Weight180.20 g/mol
Exact Mass180.12
IUPAC Name1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N/CC(F)F)NN
InChIInChI=1S/C6H14F2N4/c1-4(2)11-6(12-9)10-3-5(7)8/h4-5H,3,9H2,1-2H3,(H2,10,11,12)
InChIKeyHWDPRVUHEXDDJL-UHFFFAOYSA-N
XLogP0.07
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine (CID 104887791) is 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine is CC(C)N/C(=N/CC(F)F)NN.
What is the InChIKey of 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine?
The InChIKey is HWDPRVUHEXDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14F2N4/c1-4(2)11-6(12-9)10-3-5(7)8/h4-5H,3,9H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine?
1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine has a molecular weight of 180.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2,2-difluoroethyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 104887791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).