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

C11H19BrF3NO2S — CID 83057948

IUPACN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1(CBr)CCCCC1
InChIInChI=1S/C11H19BrF3NO2S/c12-9-10(5-2-1-3-6-10)16-19(17,18)8-4-7-11(13,14)15/h16H,1-9H2
InChIKeyIBGRHSOXSCYVQA-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.35
Rot. Bonds6

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

N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83057948) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83057948
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1(CBr)CCCCC1
InChIInChI=1S/C11H19BrF3NO2S/c12-9-10(5-2-1-3-6-10)16-19(17,18)8-4-7-11(13,14)15/h16H,1-9H2
InChIKeyIBGRHSOXSCYVQA-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83057948) is N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is IBGRHSOXSCYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c12-9-10(5-2-1-3-6-10)16-19(17,18)8-4-7-11(13,14)15/h16H,1-9H2.
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83057948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).