N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride

C11H11Cl3F3NOS — CID 118982021

IUPACN-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
SMILESCl.O=C(NCCSCc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H10Cl2F3NOS.ClH/c12-8-3-7(4-9(13)5-8)6-19-2-1-17-10(18)11(14,15)16;/h3-5H,1-2,6H2,(H,17,18);1H
InChIKeyFPYBLLLPYLCWLS-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.33
Rot. Bonds5

About N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride

N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride (PubChem CID 118982021) has the molecular formula C11H11Cl3F3NOS and a molecular weight of 368.64 g/mol. Its IUPAC name is N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
PubChem CID118982021
Molecular FormulaC11H11Cl3F3NOS
Molecular Weight368.64 g/mol
Exact Mass366.96
IUPAC NameN-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
SMILESCl.O=C(NCCSCc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H10Cl2F3NOS.ClH/c12-8-3-7(4-9(13)5-8)6-19-2-1-17-10(18)11(14,15)16;/h3-5H,1-2,6H2,(H,17,18);1H
InChIKeyFPYBLLLPYLCWLS-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
3-[(3-chlorobenzyl)thio]-N-(2-cyclohex-1-en-1-ylethyl)propanamide
CID 4219378
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-isopropylacetamide
CID 838666
2-[(2,6-dichlorobenzyl)thio]-N-methylacetamide
CID 894324
2-[(2,6-dichlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 2467184
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2804916
2-[(4-chlorobenzyl)thio]-N-isopropylacetamide
CID 846844
2-[(4-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 2272461
N-{2-[(2-chlorobenzyl)thio]ethyl}acetamide
CID 2284387
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}acetamide
CID 2288148
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-cyclopropylacetamide
CID 2227649

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride?
The IUPAC name of N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride (CID 118982021) is N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride.
What is the SMILES notation for N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride?
The canonical SMILES for N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride is Cl.O=C(NCCSCc1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride?
The InChIKey is FPYBLLLPYLCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3NOS.ClH/c12-8-3-7(4-9(13)5-8)6-19-2-1-17-10(18)11(14,15)16;/h3-5H,1-2,6H2,(H,17,18);1H.
What are the key properties of N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride?
N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride has a molecular weight of 368.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride is sourced from PubChem (CID 118982021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).