N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid

C18H25F2NO3S — CID 171924328

IUPACN,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyRXLXJDHZVMKBFT-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.21
Rot. Bonds6

About N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid

N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid (PubChem CID 171924328) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid
PubChem CID171924328
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC NameN,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyRXLXJDHZVMKBFT-UHFFFAOYSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.21
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

Difluoro(naphthalen-2-yl)methanesulfonate
CID 10706701
(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
CID 135066558
1,1-Difluoro-2-naphthalen-1-ylethanesulfonic acid
CID 23082492
Difluoro(naphthalen-1-yl)methanesulfonic acid
CID 23082538
1,1-Difluoro-2-naphthalen-2-ylethanesulfonic acid
CID 23082539
1,1,2,2-Tetrafluoro-2-naphthalen-1-ylethanesulfonic acid
CID 23082540
1,1-Difluoro-3-naphthalen-1-ylpropane-1-sulfonate
CID 58571655
1,1-Difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid
CID 58571656
1,1-Difluoro-2-naphthalen-1-ylethanesulfonate
CID 59660409
1,1-Difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium
CID 87182875
N,1,1-trifluoro-N-methyl-1-naphthalen-2-ylmethanesulfonamide
CID 88114762
1,1,1,3,3,3-Hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
CID 89249712

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid (CID 171924328) is N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid is CCN(CC)CC.O=S(=O)(O)C(F)(F)Cc1cccc2ccccc12.
What is the InChIKey of N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid?
The InChIKey is RXLXJDHZVMKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid?
N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid has a molecular weight of 373.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid is sourced from PubChem (CID 171924328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).