1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine

C28H32F6N2O4S2 — CID 171930845

IUPAC1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine
SMILESCCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H31N.C2HF6NO4S2/c1-2-3-4-5-15-22-27-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-14,16-21,27H,2-5,15,22H2,1H3;9H
InChIKeyGUMHEAVEXBLLPM-UHFFFAOYSA-N
MW638.70 g/mol
LogP6.81
Rot. Bonds12

About 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine

1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine (PubChem CID 171930845) has the molecular formula C28H32F6N2O4S2 and a molecular weight of 638.70 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine
PubChem CID171930845
Molecular FormulaC28H32F6N2O4S2
Molecular Weight638.70 g/mol
Exact Mass638.17
IUPAC Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine
SMILESCCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H31N.C2HF6NO4S2/c1-2-3-4-5-15-22-27-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-14,16-21,27H,2-5,15,22H2,1H3;9H
InChIKeyGUMHEAVEXBLLPM-UHFFFAOYSA-N
XLogP6.81
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine?
The IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine (CID 171930845) is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine?
The canonical SMILES for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine is CCCCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine?
The InChIKey is GUMHEAVEXBLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N.C2HF6NO4S2/c1-2-3-4-5-15-22-27-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-14,16-21,27H,2-5,15,22H2,1H3;9H.
What are the key properties of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine?
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine has a molecular weight of 638.70 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine is sourced from PubChem (CID 171930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).