1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium

C3H2F6N+ — CID 3513958

IUPAC1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium
SMILES[NH2+]=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF6N/c4-2(5,6)1(10)3(7,8)9/h10H/p+1
InChIKeyVVRCKMPEMSAMST-UHFFFAOYSA-O
MW166.04 g/mol
LogP0.31
Rot. Bonds

About 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium

1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium (PubChem CID 3513958) has the molecular formula C3H2F6N+ and a molecular weight of 166.04 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium
PubChem CID3513958
Molecular FormulaC3H2F6N+
Molecular Weight166.04 g/mol
Exact Mass166.01
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium
SMILES[NH2+]=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF6N/c4-2(5,6)1(10)3(7,8)9/h10H/p+1
InChIKeyVVRCKMPEMSAMST-UHFFFAOYSA-O
XLogP0.31
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.04
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium (CID 3513958) is 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium is [NH2+]=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium?
The InChIKey is VVRCKMPEMSAMST-UHFFFAOYSA-O. The full InChI is InChI=1S/C3HF6N/c4-2(5,6)1(10)3(7,8)9/h10H/p+1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium?
1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium has a molecular weight of 166.04 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-ylideneazanium is sourced from PubChem (CID 3513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).