N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide

C8H11F3N2O — CID 63941002

IUPACN-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide
SMILESCC(C)C(C#N)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-5(2)6(4-12)13-7(14)3-8(9,10)11/h5-6H,3H2,1-2H3,(H,13,14)
InChIKeyYDUCCQSYUJPNOT-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.60
Rot. Bonds3

About N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide

N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide (PubChem CID 63941002) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide
PubChem CID63941002
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC NameN-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide
SMILESCC(C)C(C#N)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-5(2)6(4-12)13-7(14)3-8(9,10)11/h5-6H,3H2,1-2H3,(H,13,14)
InChIKeyYDUCCQSYUJPNOT-UHFFFAOYSA-N
XLogP1.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide (CID 63941002) is N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide is CC(C)C(C#N)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide?
The InChIKey is YDUCCQSYUJPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-5(2)6(4-12)13-7(14)3-8(9,10)11/h5-6H,3H2,1-2H3,(H,13,14).
What are the key properties of N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide?
N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide has a molecular weight of 208.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 63941002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).