N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

C10H17BrF3NO2S — CID 114758671

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1(CCBr)CC1
InChIInChI=1S/C10H17BrF3NO2S/c11-6-5-9(3-4-9)8-15-18(16,17)7-1-2-10(12,13)14/h15H,1-8H2
InChIKeyZDFQDLYSARKPTP-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.81
Rot. Bonds8

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114758671) has the molecular formula C10H17BrF3NO2S and a molecular weight of 352.22 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID114758671
Molecular FormulaC10H17BrF3NO2S
Molecular Weight352.22 g/mol
Exact Mass351.01
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1(CCBr)CC1
InChIInChI=1S/C10H17BrF3NO2S/c11-6-5-9(3-4-9)8-15-18(16,17)7-1-2-10(12,13)14/h15H,1-8H2
InChIKeyZDFQDLYSARKPTP-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 114758671) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1(CCBr)CC1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ZDFQDLYSARKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO2S/c11-6-5-9(3-4-9)8-15-18(16,17)7-1-2-10(12,13)14/h15H,1-8H2.
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 352.22 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114758671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).