N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide

C13H17F3N2O2S — CID 75451079

IUPACN-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(C)(CNC(=O)CC(=O)NCC(F)(F)F)c1cccs1
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,9-4-3-5-21-9)7-17-10(19)6-11(20)18-8-13(14,15)16/h3-5H,6-8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyRPIHUWUYWDNLAH-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.21
Rot. Bonds6

About N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide

N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 75451079) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound NameN-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID75451079
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(C)(CNC(=O)CC(=O)NCC(F)(F)F)c1cccs1
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,9-4-3-5-21-9)7-17-10(19)6-11(20)18-8-13(14,15)16/h3-5H,6-8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyRPIHUWUYWDNLAH-UHFFFAOYSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 78963260
5-amino-N-(2-methyl-2-thiophen-2-ylpropyl)pentanamide
CID 80527343
2-[2-(aminomethyl)phenyl]-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 81312766
N-(2-methyl-2-thiophen-2-ylpropyl)-2-propoxyacetamide
CID 113236235
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
2-(1-aminocyclobutyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 80527308
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 80526378
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
N-(2-methyl-2-thiophen-2-ylpropyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107032820
4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160
1-ethyl-1-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)urea
CID 115627643

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide (CID 75451079) is N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide is CC(C)(CNC(=O)CC(=O)NCC(F)(F)F)c1cccs1.
What is the InChIKey of N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is RPIHUWUYWDNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(2,9-4-3-5-21-9)7-17-10(19)6-11(20)18-8-13(14,15)16/h3-5H,6-8H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide?
N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 322.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 75451079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).