N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid

C14H28F5NO3S — CID 171929245

IUPACN-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H21F5O3S.C2H7N/c13-11(14,15)9-7-5-3-1-2-4-6-8-10-12(16,17)21(18,19)20;1-3-2/h1-10H2,(H,18,19,20);3H,1-2H3
InChIKeyKAWABJYYIBRADH-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.77
Rot. Bonds11

About N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid

N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid (PubChem CID 171929245) has the molecular formula C14H28F5NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
PubChem CID171929245
Molecular FormulaC14H28F5NO3S
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC NameN-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H21F5O3S.C2H7N/c13-11(14,15)9-7-5-3-1-2-4-6-8-10-12(16,17)21(18,19)20;1-3-2/h1-10H2,(H,18,19,20);3H,1-2H3
InChIKeyKAWABJYYIBRADH-UHFFFAOYSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
1,1,5,5,5-pentafluoropentane-1-sulfonic acid;pyridine
CID 171924657
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid?
The IUPAC name of N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid (CID 171929245) is N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid.
What is the SMILES notation for N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid?
The canonical SMILES for N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid is CNC.O=S(=O)(O)C(F)(F)CCCCCCCCCCC(F)(F)F.
What is the InChIKey of N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid?
The InChIKey is KAWABJYYIBRADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F5O3S.C2H7N/c13-11(14,15)9-7-5-3-1-2-4-6-8-10-12(16,17)21(18,19)20;1-3-2/h1-10H2,(H,18,19,20);3H,1-2H3.
What are the key properties of N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid?
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid has a molecular weight of 385.44 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid is sourced from PubChem (CID 171929245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).