N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid

C13H20F3NO3S — CID 175841862

IUPACN,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;1-4-7(5-2)6-3/h1-4H,(H,11,12,13);4-6H2,1-3H3
InChIKeyJYCZHMFLXDNXDA-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.30
Rot. Bonds4

About N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid

N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 175841862) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
PubChem CID175841862
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC NameN,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;1-4-7(5-2)6-3/h1-4H,(H,11,12,13);4-6H2,1-3H3
InChIKeyJYCZHMFLXDNXDA-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
CID 175120029
N-(1-amino-2-methylpropan-2-yl)-N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 62008042
2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
CID 87155382
2-(1,1,2-trifluoroethyl)benzenesulfonic acid
CID 88644811
N-ethyl-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 78787053
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid
CID 173082644
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 104556465

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid (CID 175841862) is N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid is CCN(CC)CC.O=S(=O)(O)c1ccccc1C(F)(F)F.
What is the InChIKey of N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is JYCZHMFLXDNXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;1-4-7(5-2)6-3/h1-4H,(H,11,12,13);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid?
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 327.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 175841862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).