N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C11H19BrF3NO2S — CID 102638602

IUPACN-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(C1CCCCC1Br)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19BrF3NO2S/c1-16(10-6-3-2-5-9(10)12)19(17,18)8-4-7-11(13,14)15/h9-10H,2-8H2,1H3
InChIKeyCRXLRQDLSXMTCO-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.30
Rot. Bonds5

About N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 102638602) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID102638602
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC NameN-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(C1CCCCC1Br)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19BrF3NO2S/c1-16(10-6-3-2-5-9(10)12)19(17,18)8-4-7-11(13,14)15/h9-10H,2-8H2,1H3
InChIKeyCRXLRQDLSXMTCO-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
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-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 102638602) is N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CN(C1CCCCC1Br)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is CRXLRQDLSXMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c1-16(10-6-3-2-5-9(10)12)19(17,18)8-4-7-11(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 102638602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).