3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one

C7H8F3NO — CID 91926248

IUPAC3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESNC1=CC(=O)CC(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO/c8-7(9,10)4-1-5(11)3-6(12)2-4/h3-4H,1-2,11H2
InChIKeyWWYODVULHVMAMO-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.37
Rot. Bonds

About 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one

3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 91926248) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID91926248
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESNC1=CC(=O)CC(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO/c8-7(9,10)4-1-5(11)3-6(12)2-4/h3-4H,1-2,11H2
InChIKeyWWYODVULHVMAMO-UHFFFAOYSA-N
XLogP1.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 91926248) is 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one is NC1=CC(=O)CC(C(F)(F)F)C1.
What is the InChIKey of 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is WWYODVULHVMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c8-7(9,10)4-1-5(11)3-6(12)2-4/h3-4H,1-2,11H2.
What are the key properties of 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one?
3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 179.14 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 91926248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).