2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate

C9H17F3N2O — CID 101380510

IUPAC2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate
SMILESCC(C)/N=C(/NC(C)C)OCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-6(2)13-8(14-7(3)4)15-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyDVVBZAGVWKSNKQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.33
Rot. Bonds3

About 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate

2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate (PubChem CID 101380510) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate
PubChem CID101380510
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate
SMILESCC(C)/N=C(/NC(C)C)OCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-6(2)13-8(14-7(3)4)15-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyDVVBZAGVWKSNKQ-UHFFFAOYSA-N
XLogP2.33
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate?
The IUPAC name of 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate (CID 101380510) is 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate.
What is the SMILES notation for 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate?
The canonical SMILES for 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate is CC(C)/N=C(/NC(C)C)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate?
The InChIKey is DVVBZAGVWKSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-6(2)13-8(14-7(3)4)15-5-9(10,11)12/h6-7H,5H2,1-4H3,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate?
2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate has a molecular weight of 226.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate is sourced from PubChem (CID 101380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).