2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide

C13H15BrF3NO2S — CID 103819806

IUPAC2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCSCCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H15BrF3NO2S/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)18-4-7-21-6-1-5-19/h2-3,8,19H,1,4-7H2,(H,18,20)
InChIKeyVRSKEHATGHHUJF-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.31
Rot. Bonds7

About 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide

2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 103819806) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID103819806
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Name2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCSCCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H15BrF3NO2S/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)18-4-7-21-6-1-5-19/h2-3,8,19H,1,4-7H2,(H,18,20)
InChIKeyVRSKEHATGHHUJF-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.31
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-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107822103
3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
CID 103702971
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800613
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide (CID 103819806) is 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide is O=C(NCCSCCCO)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VRSKEHATGHHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)18-4-7-21-6-1-5-19/h2-3,8,19H,1,4-7H2,(H,18,20).
What are the key properties of 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide?
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 386.23 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 103819806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).