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

C12H21BrF3NO2S — CID 83059123

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CBr
InChIInChI=1S/C12H21BrF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2
InChIKeyZENXEFJBGDRMFE-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.45
Rot. Bonds7

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059123) has the molecular formula C12H21BrF3NO2S and a molecular weight of 380.27 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059123
Molecular FormulaC12H21BrF3NO2S
Molecular Weight380.27 g/mol
Exact Mass379.04
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CBr
InChIInChI=1S/C12H21BrF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2
InChIKeyZENXEFJBGDRMFE-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.45
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-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83059123) is N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CBr.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ZENXEFJBGDRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2.
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 380.27 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).