N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide

C9H16F2N2O3 — CID 177087468

IUPACN-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide
SMILESCC(C)(C)NC(=O)C(F)(F)C(=O)NCCO
InChIInChI=1S/C9H16F2N2O3/c1-8(2,3)13-7(16)9(10,11)6(15)12-4-5-14/h14H,4-5H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyOGFXZJRBWAZANQ-UHFFFAOYSA-N
MW238.23 g/mol
LogP-0.36
Rot. Bonds4

About N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide

N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide (PubChem CID 177087468) has the molecular formula C9H16F2N2O3 and a molecular weight of 238.23 g/mol. Its IUPAC name is N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide.

Molecular Properties

Compound NameN-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide
PubChem CID177087468
Molecular FormulaC9H16F2N2O3
Molecular Weight238.23 g/mol
Exact Mass238.11
IUPAC NameN-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide
SMILESCC(C)(C)NC(=O)C(F)(F)C(=O)NCCO
InChIInChI=1S/C9H16F2N2O3/c1-8(2,3)13-7(16)9(10,11)6(15)12-4-5-14/h14H,4-5H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyOGFXZJRBWAZANQ-UHFFFAOYSA-N
XLogP-0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide?
The IUPAC name of N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide (CID 177087468) is N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide.
What is the SMILES notation for N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide?
The canonical SMILES for N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide is CC(C)(C)NC(=O)C(F)(F)C(=O)NCCO.
What is the InChIKey of N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide?
The InChIKey is OGFXZJRBWAZANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3/c1-8(2,3)13-7(16)9(10,11)6(15)12-4-5-14/h14H,4-5H2,1-3H3,(H,12,15)(H,13,16).
What are the key properties of N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide?
N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide has a molecular weight of 238.23 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-difluoro-N'-(2-hydroxyethyl)propanediamide is sourced from PubChem (CID 177087468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).