3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one

C15H19F3N2O — CID 170908436

IUPAC3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2C=C(C(F)(F)F)C=CC2N)C1
InChIInChI=1S/C15H19F3N2O/c1-14(2)7-10(6-11(21)8-14)20-13-5-9(15(16,17)18)3-4-12(13)19/h3-6,12-13,20H,7-8,19H2,1-2H3
InChIKeyVBPFHTQGROIFBZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.60
Rot. Bonds2

About 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one

3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 170908436) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID170908436
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2C=C(C(F)(F)F)C=CC2N)C1
InChIInChI=1S/C15H19F3N2O/c1-14(2)7-10(6-11(21)8-14)20-13-5-9(15(16,17)18)3-4-12(13)19/h3-6,12-13,20H,7-8,19H2,1-2H3
InChIKeyVBPFHTQGROIFBZ-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (CID 170908436) is 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NC2C=C(C(F)(F)F)C=CC2N)C1.
What is the InChIKey of 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VBPFHTQGROIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-14(2)7-10(6-11(21)8-14)20-13-5-9(15(16,17)18)3-4-12(13)19/h3-6,12-13,20H,7-8,19H2,1-2H3.
What are the key properties of 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 300.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 170908436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).