N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide

C7H13BrF3NO2S — CID 83058511

IUPACN-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCBr
InChIInChI=1S/C7H13BrF3NO2S/c8-4-2-5-12-15(13,14)6-1-3-7(9,10)11/h12H,1-6H2
InChIKeyGLHACAULENJSOX-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.03
Rot. Bonds7

About N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058511) has the molecular formula C7H13BrF3NO2S and a molecular weight of 312.15 g/mol. Its IUPAC name is N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058511
Molecular FormulaC7H13BrF3NO2S
Molecular Weight312.15 g/mol
Exact Mass310.98
IUPAC NameN-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCBr
InChIInChI=1S/C7H13BrF3NO2S/c8-4-2-5-12-15(13,14)6-1-3-7(9,10)11/h12H,1-6H2
InChIKeyGLHACAULENJSOX-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43133757
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CID 63226676
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CID 63226727
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CID 64586126
CID 64586126

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058511) is N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is GLHACAULENJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3NO2S/c8-4-2-5-12-15(13,14)6-1-3-7(9,10)11/h12H,1-6H2.
What are the key properties of N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 312.15 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).