N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide

C7H11F3N2O — CID 162546698

IUPACN-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(CN)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-4(12-5(2)13)6(3-11)7(8,9)10/h6H,1,3,11H2,2H3,(H,12,13)
InChIKeyJINAKUAAFHFCLG-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.77
Rot. Bonds3

About N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide

N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide (PubChem CID 162546698) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide
PubChem CID162546698
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC NameN-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(CN)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-4(12-5(2)13)6(3-11)7(8,9)10/h6H,1,3,11H2,2H3,(H,12,13)
InChIKeyJINAKUAAFHFCLG-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide?
The IUPAC name of N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide (CID 162546698) is N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide.
What is the SMILES notation for N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide?
The canonical SMILES for N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide is C=C(NC(C)=O)C(CN)C(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide?
The InChIKey is JINAKUAAFHFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-4(12-5(2)13)6(3-11)7(8,9)10/h6H,1,3,11H2,2H3,(H,12,13).
What are the key properties of N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide?
N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide has a molecular weight of 196.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4,4,4-trifluorobut-1-en-2-yl]acetamide is sourced from PubChem (CID 162546698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).