2-(1,1,1-trifluoropropan-2-yl)propanediamide

C6H9F3N2O2 — CID 141227648

IUPAC2-(1,1,1-trifluoropropan-2-yl)propanediamide
SMILESCC(C(C(N)=O)C(N)=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c1-2(6(7,8)9)3(4(10)12)5(11)13/h2-3H,1H3,(H2,10,12)(H2,11,13)
InChIKeyKHBUBNPGHRXESH-UHFFFAOYSA-N
MW198.14 g/mol
LogP-0.23
Rot. Bonds3

About 2-(1,1,1-trifluoropropan-2-yl)propanediamide

2-(1,1,1-trifluoropropan-2-yl)propanediamide (PubChem CID 141227648) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yl)propanediamide.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yl)propanediamide
PubChem CID141227648
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name2-(1,1,1-trifluoropropan-2-yl)propanediamide
SMILESCC(C(C(N)=O)C(N)=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c1-2(6(7,8)9)3(4(10)12)5(11)13/h2-3H,1H3,(H2,10,12)(H2,11,13)
InChIKeyKHBUBNPGHRXESH-UHFFFAOYSA-N
XLogP-0.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yl)propanediamide?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yl)propanediamide (CID 141227648) is 2-(1,1,1-trifluoropropan-2-yl)propanediamide.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yl)propanediamide?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yl)propanediamide is CC(C(C(N)=O)C(N)=O)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yl)propanediamide?
The InChIKey is KHBUBNPGHRXESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c1-2(6(7,8)9)3(4(10)12)5(11)13/h2-3H,1H3,(H2,10,12)(H2,11,13).
What are the key properties of 2-(1,1,1-trifluoropropan-2-yl)propanediamide?
2-(1,1,1-trifluoropropan-2-yl)propanediamide has a molecular weight of 198.14 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yl)propanediamide is sourced from PubChem (CID 141227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).