N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H19BrF3NO2S — CID 106367694

IUPACN-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCC1CBr
InChIInChI=1S/C11H19BrF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyVXDNDLIJRGSVMH-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 106367694) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID106367694
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCC1CBr
InChIInChI=1S/C11H19BrF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyVXDNDLIJRGSVMH-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 106367694) is N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NC1CCCCC1CBr.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is VXDNDLIJRGSVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2.
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 106367694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).