3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide

C7H10ClF3N2O2S — CID 106431805

IUPAC3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide
SMILESO=C(CCCl)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C7H10ClF3N2O2S/c8-2-1-5(14)13-6(15)12-3-4-16-7(9,10)11/h1-4H2,(H2,12,13,14,15)
InChIKeyTTXCXSDWJMKMJA-UHFFFAOYSA-N
MW278.68 g/mol
LogP1.69
Rot. Bonds5

About 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide

3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide (PubChem CID 106431805) has the molecular formula C7H10ClF3N2O2S and a molecular weight of 278.68 g/mol. Its IUPAC name is 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide
PubChem CID106431805
Molecular FormulaC7H10ClF3N2O2S
Molecular Weight278.68 g/mol
Exact Mass278.01
IUPAC Name3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide
SMILESO=C(CCCl)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C7H10ClF3N2O2S/c8-2-1-5(14)13-6(15)12-3-4-16-7(9,10)11/h1-4H2,(H2,12,13,14,15)
InChIKeyTTXCXSDWJMKMJA-UHFFFAOYSA-N
XLogP1.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.68
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
CID 119291648
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653
3-chloro-N-[2-(methanesulfonamido)ethylcarbamoyl]propanamide
CID 43546318
2,2,3,3,3-pentafluoro-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106433423
3-chloro-N-[2-(2-fluorophenyl)ethylcarbamoyl]propanamide
CID 43146096
4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 106431579
3-chloro-N-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]propanamide
CID 106041039
N-(propylcarbamoyl)butanamide
CID 12936931
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248
N,3-dichloropropanamide
CID 12663090
N-ethyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetamide
CID 116615399

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide (CID 106431805) is 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide is O=C(CCCl)NC(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide?
The InChIKey is TTXCXSDWJMKMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF3N2O2S/c8-2-1-5(14)13-6(15)12-3-4-16-7(9,10)11/h1-4H2,(H2,12,13,14,15).
What are the key properties of 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide?
3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide has a molecular weight of 278.68 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide is sourced from PubChem (CID 106431805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).