N'-(2,2,2-trifluoroethyl)propanediamide

C5H7F3N2O2 — CID 87594985

IUPACN'-(2,2,2-trifluoroethyl)propanediamide
SMILESNC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2/c6-5(7,8)2-10-4(12)1-3(9)11/h1-2H2,(H2,9,11)(H,10,12)
InChIKeyYFWCLWRFFRFTFC-UHFFFAOYSA-N
MW184.12 g/mol
LogP-0.46
Rot. Bonds3

About N'-(2,2,2-trifluoroethyl)propanediamide

N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 87594985) has the molecular formula C5H7F3N2O2 and a molecular weight of 184.12 g/mol. Its IUPAC name is N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound NameN'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID87594985
Molecular FormulaC5H7F3N2O2
Molecular Weight184.12 g/mol
Exact Mass184.05
IUPAC NameN'-(2,2,2-trifluoroethyl)propanediamide
SMILESNC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2/c6-5(7,8)2-10-4(12)1-3(9)11/h1-2H2,(H2,9,11)(H,10,12)
InChIKeyYFWCLWRFFRFTFC-UHFFFAOYSA-N
XLogP-0.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 5-0.46
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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Related Compounds

2-(chloroamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 118369505
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
CID 60641794
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
2-(2,2,2-trifluoroethylamino)acetamide;hydrochloride
CID 75481018
(2S)-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 87260139
N-(2-amino-2-sulfanylideneethyl)-N'-(2,2,2-trifluoroethyl)oxamide
CID 43316392
2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate
CID 175955697
2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid
CID 161451832
2-(4-methylpentan-2-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492256
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
1-amino-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclopentane-1-carboxamide
CID 119297008
2-[bis(2-hydroxyethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60686227

Frequently Asked Questions

What is the IUPAC name of N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of N'-(2,2,2-trifluoroethyl)propanediamide (CID 87594985) is N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for N'-(2,2,2-trifluoroethyl)propanediamide is NC(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is YFWCLWRFFRFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O2/c6-5(7,8)2-10-4(12)1-3(9)11/h1-2H2,(H2,9,11)(H,10,12).
What are the key properties of N'-(2,2,2-trifluoroethyl)propanediamide?
N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 184.12 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 87594985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).