N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

C8H14Cl2F3NO2S — CID 83058915

IUPACN,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCCl)CCCl
InChIInChI=1S/C8H14Cl2F3NO2S/c9-3-5-14(6-4-10)17(15,16)7-1-2-8(11,12)13/h1-7H2
InChIKeyLQHSDIJLNNZEEL-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.44
Rot. Bonds8

About N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058915) has the molecular formula C8H14Cl2F3NO2S and a molecular weight of 316.17 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058915
Molecular FormulaC8H14Cl2F3NO2S
Molecular Weight316.17 g/mol
Exact Mass315.01
IUPAC NameN,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCCl)CCCl
InChIInChI=1S/C8H14Cl2F3NO2S/c9-3-5-14(6-4-10)17(15,16)7-1-2-8(11,12)13/h1-7H2
InChIKeyLQHSDIJLNNZEEL-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.44
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,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058915) is N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is LQHSDIJLNNZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2F3NO2S/c9-3-5-14(6-4-10)17(15,16)7-1-2-8(11,12)13/h1-7H2.
What are the key properties of N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 316.17 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).