3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one

C21H20F2N2O — CID 176568878

IUPAC3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(c1ccccc1)c1c(NC2=CC(=O)CC(C)(C)C2)ncc(F)c1F
InChIInChI=1S/C21H20F2N2O/c1-13(14-7-5-4-6-8-14)18-19(23)17(22)12-24-20(18)25-15-9-16(26)11-21(2,3)10-15/h4-9,12H,1,10-11H2,2-3H3,(H,24,25)
InChIKeyHGXRKIUNLMGIEH-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.11
Rot. Bonds4

About 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one

3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 176568878) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID176568878
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(c1ccccc1)c1c(NC2=CC(=O)CC(C)(C)C2)ncc(F)c1F
InChIInChI=1S/C21H20F2N2O/c1-13(14-7-5-4-6-8-14)18-19(23)17(22)12-24-20(18)25-15-9-16(26)11-21(2,3)10-15/h4-9,12H,1,10-11H2,2-3H3,(H,24,25)
InChIKeyHGXRKIUNLMGIEH-UHFFFAOYSA-N
XLogP5.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one (CID 176568878) is 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one is C=C(c1ccccc1)c1c(NC2=CC(=O)CC(C)(C)C2)ncc(F)c1F.
What is the InChIKey of 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HGXRKIUNLMGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c1-13(14-7-5-4-6-8-14)18-19(23)17(22)12-24-20(18)25-15-9-16(26)11-21(2,3)10-15/h4-9,12H,1,10-11H2,2-3H3,(H,24,25).
What are the key properties of 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 176568878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).