N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride

C14H18ClF5N2OS — CID 119795133

IUPACN-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)F.Cl
InChIInChI=1S/C14H17F5N2OS.ClH/c1-20-6-2-3-13(22)21-10-7-9(14(17,18)19)4-5-11(10)23-8-12(15)16;/h4-5,7,12,20H,2-3,6,8H2,1H3,(H,21,22);1H
InChIKeyUFHQYOOKUWGALG-UHFFFAOYSA-N
MW392.82 g/mol
LogP4.42
Rot. Bonds8

About N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride

N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119795133) has the molecular formula C14H18ClF5N2OS and a molecular weight of 392.82 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119795133
Molecular FormulaC14H18ClF5N2OS
Molecular Weight392.82 g/mol
Exact Mass392.07
IUPAC NameN-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)F.Cl
InChIInChI=1S/C14H17F5N2OS.ClH/c1-20-6-2-3-13(22)21-10-7-9(14(17,18)19)4-5-11(10)23-8-12(15)16;/h4-5,7,12,20H,2-3,6,8H2,1H3,(H,21,22);1H
InChIKeyUFHQYOOKUWGALG-UHFFFAOYSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]pentanamide
CID 120563046
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119775808
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120794177
N-(5-chloro-2-propan-2-ylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119776592
3-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119280151
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride (CID 119795133) is N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)F.Cl.
What is the InChIKey of N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is UFHQYOOKUWGALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2OS.ClH/c1-20-6-2-3-13(22)21-10-7-9(14(17,18)19)4-5-11(10)23-8-12(15)16;/h4-5,7,12,20H,2-3,6,8H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride?
N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 392.82 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119795133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).