N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C9H17ClF3NO3S — CID 83060149

IUPACN-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO3S/c1-14(6-8(10)7-17-2)18(15,16)5-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyRQYWMMDSQOWCQD-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.84
Rot. Bonds8

About N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 83060149) has the molecular formula C9H17ClF3NO3S and a molecular weight of 311.75 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID83060149
Molecular FormulaC9H17ClF3NO3S
Molecular Weight311.75 g/mol
Exact Mass311.06
IUPAC NameN-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO3S/c1-14(6-8(10)7-17-2)18(15,16)5-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyRQYWMMDSQOWCQD-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 83060149) is N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is COCC(Cl)CN(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is RQYWMMDSQOWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO3S/c1-14(6-8(10)7-17-2)18(15,16)5-3-4-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 311.75 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 83060149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).