N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide

C9H17BrF3NO2S — CID 83059589

IUPACN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-8(2)14(6-5-10)17(15,16)7-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyHNDHHYXGGCZMGQ-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.76
Rot. Bonds7

About N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide

N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide (PubChem CID 83059589) has the molecular formula C9H17BrF3NO2S and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide
PubChem CID83059589
Molecular FormulaC9H17BrF3NO2S
Molecular Weight340.21 g/mol
Exact Mass339.01
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-8(2)14(6-5-10)17(15,16)7-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyHNDHHYXGGCZMGQ-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide (CID 83059589) is N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide is CC(C)N(CCBr)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide?
The InChIKey is HNDHHYXGGCZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NO2S/c1-8(2)14(6-5-10)17(15,16)7-3-4-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide?
N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide has a molecular weight of 340.21 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide is sourced from PubChem (CID 83059589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).