1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

C12H16F6N2O3S — CID 175716542

IUPAC1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCN1C=CC=CC1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15N.C3HF6NO3S/c1-2-3-7-10-8-5-4-6-9-10;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-6,8H,2-3,7,9H2,1H3;(H,10,11)
InChIKeyYUWHUIAZEPTNEW-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.69
Rot. Bonds4

About 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 175716542) has the molecular formula C12H16F6N2O3S and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
PubChem CID175716542
Molecular FormulaC12H16F6N2O3S
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCN1C=CC=CC1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15N.C3HF6NO3S/c1-2-3-7-10-8-5-4-6-9-10;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-6,8H,2-3,7,9H2,1H3;(H,10,11)
InChIKeyYUWHUIAZEPTNEW-UHFFFAOYSA-N
XLogP2.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (CID 175716542) is 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is CCCCN1C=CC=CC1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is YUWHUIAZEPTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C3HF6NO3S/c1-2-3-7-10-8-5-4-6-9-10;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-6,8H,2-3,7,9H2,1H3;(H,10,11).
What are the key properties of 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 382.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2H-pyridine;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 175716542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).