1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone

C11H14F3NO — CID 162577767

IUPAC1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone
SMILESCCC1=CC(C)C(N)C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C11H14F3NO/c1-3-7-4-6(2)9(15)8(5-7)10(16)11(12,13)14/h4-6,9H,3,15H2,1-2H3
InChIKeyNDYMWVMSRMIBKH-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.36
Rot. Bonds2

About 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone

1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone (PubChem CID 162577767) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone
PubChem CID162577767
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone
SMILESCCC1=CC(C)C(N)C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C11H14F3NO/c1-3-7-4-6(2)9(15)8(5-7)10(16)11(12,13)14/h4-6,9H,3,15H2,1-2H3
InChIKeyNDYMWVMSRMIBKH-UHFFFAOYSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone (CID 162577767) is 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone is CCC1=CC(C)C(N)C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is NDYMWVMSRMIBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-3-7-4-6(2)9(15)8(5-7)10(16)11(12,13)14/h4-6,9H,3,15H2,1-2H3.
What are the key properties of 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone?
1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 233.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 162577767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).