1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate

C3H6F6N2O — CID 172729995

IUPAC1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate
SMILESNC(N)(F)C(F)(F)C(F)(F)F.O
InChIInChI=1S/C3H4F6N2.H2O/c4-1(5,2(6,7)8)3(9,10)11;/h10-11H2;1H2
InChIKeyHQWRUBJTAODMDK-UHFFFAOYSA-N
MW200.08 g/mol
LogP-0.10
Rot. Bonds1

About 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate

1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate (PubChem CID 172729995) has the molecular formula C3H6F6N2O and a molecular weight of 200.08 g/mol. Its IUPAC name is 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate.

Molecular Properties

Compound Name1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate
PubChem CID172729995
Molecular FormulaC3H6F6N2O
Molecular Weight200.08 g/mol
Exact Mass200.04
IUPAC Name1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate
SMILESNC(N)(F)C(F)(F)C(F)(F)F.O
InChIInChI=1S/C3H4F6N2.H2O/c4-1(5,2(6,7)8)3(9,10)11;/h10-11H2;1H2
InChIKeyHQWRUBJTAODMDK-UHFFFAOYSA-N
XLogP-0.10
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate?
The IUPAC name of 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate (CID 172729995) is 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate.
What is the SMILES notation for 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate?
The canonical SMILES for 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate is NC(N)(F)C(F)(F)C(F)(F)F.O.
What is the InChIKey of 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate?
The InChIKey is HQWRUBJTAODMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F6N2.H2O/c4-1(5,2(6,7)8)3(9,10)11;/h10-11H2;1H2.
What are the key properties of 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate?
1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate has a molecular weight of 200.08 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,3-hexafluoropropane-1,1-diamine;hydrate is sourced from PubChem (CID 172729995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).