N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide

C11H13BrF3NO2S — CID 82889607

IUPACN-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2S/c1-8-3-4-9(7-10(8)12)16-19(17,18)6-2-5-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyCPBXVSQURHNGPS-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.84
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 82889607) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID82889607
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC NameN-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2S/c1-8-3-4-9(7-10(8)12)16-19(17,18)6-2-5-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyCPBXVSQURHNGPS-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 82889607) is N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is CPBXVSQURHNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-8-3-4-9(7-10(8)12)16-19(17,18)6-2-5-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 360.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 82889607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).