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

C6H12F6N2O4S2 — CID 171929948

IUPACbutan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H11N.C2HF6NO4S2/c1-2-3-4-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-5H2,1H3;9H
InChIKeyCBCJPXYBHWZZCV-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.02
Rot. Bonds4

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

butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171929948) has the molecular formula C6H12F6N2O4S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Namebutan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171929948
Molecular FormulaC6H12F6N2O4S2
Molecular Weight354.29 g/mol
Exact Mass354.01
IUPAC Namebutan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H11N.C2HF6NO4S2/c1-2-3-4-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-5H2,1H3;9H
InChIKeyCBCJPXYBHWZZCV-UHFFFAOYSA-N
XLogP1.02
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171929948) is butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCN.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is CBCJPXYBHWZZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C2HF6NO4S2/c1-2-3-4-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-5H2,1H3;9H.
What are the key properties of butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 354.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171929948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).