3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide

C10H16F3N3O — CID 103367518

IUPAC3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-7(2)16-9(17)3-4-15-6-8(5-14)10(11,12)13/h7-8,15H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySXJHVTUENBNUEU-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.19
Rot. Bonds6

About 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide

3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide (PubChem CID 103367518) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide
PubChem CID103367518
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-7(2)16-9(17)3-4-15-6-8(5-14)10(11,12)13/h7-8,15H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySXJHVTUENBNUEU-UHFFFAOYSA-N
XLogP1.19
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide (CID 103367518) is 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is SXJHVTUENBNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-7(2)16-9(17)3-4-15-6-8(5-14)10(11,12)13/h7-8,15H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide?
3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 251.25 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 103367518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).