N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide

C10H19BrF3NO2S — CID 114151719

IUPACN-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(CBr)CCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-9(8-11)4-2-6-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3
InChIKeyKOCMQQVWXHBCEI-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.06
Rot. Bonds9

About N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114151719) has the molecular formula C10H19BrF3NO2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID114151719
Molecular FormulaC10H19BrF3NO2S
Molecular Weight354.23 g/mol
Exact Mass353.03
IUPAC NameN-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(CBr)CCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-9(8-11)4-2-6-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3
InChIKeyKOCMQQVWXHBCEI-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 114151719) is N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(CBr)CCCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is KOCMQQVWXHBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c1-9(8-11)4-2-6-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114151719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).