N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide

C15H20F4N2OS — CID 164884041

IUPACN-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cc([C@@H](C)NSC(C)(C)C)c1F
InChIInChI=1S/C15H20F4N2OS/c1-8(21-23-14(3,4)5)11-6-10(15(17,18)19)7-12(13(11)16)20-9(2)22/h6-8,21H,1-5H3,(H,20,22)/t8-/m1/s1
InChIKeyUHBKTBNABVCPNG-MRVPVSSYSA-N
MW352.40 g/mol
LogP4.90
Rot. Bonds4

About N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide

N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 164884041) has the molecular formula C15H20F4N2OS and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID164884041
Molecular FormulaC15H20F4N2OS
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC NameN-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cc([C@@H](C)NSC(C)(C)C)c1F
InChIInChI=1S/C15H20F4N2OS/c1-8(21-23-14(3,4)5)11-6-10(15(17,18)19)7-12(13(11)16)20-9(2)22/h6-8,21H,1-5H3,(H,20,22)/t8-/m1/s1
InChIKeyUHBKTBNABVCPNG-MRVPVSSYSA-N
XLogP4.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylsulfanyl-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 174916025
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 48524701
N-[2-acetamido-5-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119707017
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
N-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-1H-benzimidazol-4-yl]acetamide
CID 71656922
N-[2,5-difluoro-4-(trifluoromethyl)phenyl]acetamide
CID 14148742
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
N-(2-bromo-5-tert-butylphenyl)acetamide
CID 146504103
tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
CID 145224630
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide (CID 164884041) is N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(C(F)(F)F)cc([C@@H](C)NSC(C)(C)C)c1F.
What is the InChIKey of N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UHBKTBNABVCPNG-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H20F4N2OS/c1-8(21-23-14(3,4)5)11-6-10(15(17,18)19)7-12(13(11)16)20-9(2)22/h6-8,21H,1-5H3,(H,20,22)/t8-/m1/s1.
What are the key properties of N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?
N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 352.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164884041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).