N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H21BrF3NO2S — CID 83058115

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H21BrF3NO2S/c1-10-4-2-5-11(8-10,9-13)17-20(18,19)7-3-6-12(14,15)16/h10,17H,2-9H2,1H3
InChIKeyVGGJRCWOWWACHL-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.59
Rot. Bonds6

About N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058115) has the molecular formula C12H21BrF3NO2S and a molecular weight of 380.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058115
Molecular FormulaC12H21BrF3NO2S
Molecular Weight380.27 g/mol
Exact Mass379.04
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H21BrF3NO2S/c1-10-4-2-5-11(8-10,9-13)17-20(18,19)7-3-6-12(14,15)16/h10,17H,2-9H2,1H3
InChIKeyVGGJRCWOWWACHL-UHFFFAOYSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.59
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)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058115) is N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is CC1CCCC(CBr)(NS(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is VGGJRCWOWWACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3NO2S/c1-10-4-2-5-11(8-10,9-13)17-20(18,19)7-3-6-12(14,15)16/h10,17H,2-9H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 380.27 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).