3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide

C18H22F3N3O — CID 147148080

IUPAC3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide
SMILESC/N=C/C(C(=O)Nc1ccc(F)c2c1C(C)CC2(C)C)=C(N)C(F)F
InChIInChI=1S/C18H22F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)24-17(25)10(8-23-4)15(22)16(20)21/h5-6,8-9,16H,7,22H2,1-4H3,(H,24,25)/b15-10?,23-8+
InChIKeyKCODKRJKWZJSKL-ULRNKKCYSA-N
MW353.39 g/mol
LogP3.73
Rot. Bonds4

About 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide

3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide (PubChem CID 147148080) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide
PubChem CID147148080
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide
SMILESC/N=C/C(C(=O)Nc1ccc(F)c2c1C(C)CC2(C)C)=C(N)C(F)F
InChIInChI=1S/C18H22F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)24-17(25)10(8-23-4)15(22)16(20)21/h5-6,8-9,16H,7,22H2,1-4H3,(H,24,25)/b15-10?,23-8+
InChIKeyKCODKRJKWZJSKL-ULRNKKCYSA-N
XLogP3.73
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide?
The IUPAC name of 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide (CID 147148080) is 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide.
What is the SMILES notation for 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide?
The canonical SMILES for 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide is C/N=C/C(C(=O)Nc1ccc(F)c2c1C(C)CC2(C)C)=C(N)C(F)F.
What is the InChIKey of 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide?
The InChIKey is KCODKRJKWZJSKL-ULRNKKCYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)24-17(25)10(8-23-4)15(22)16(20)21/h5-6,8-9,16H,7,22H2,1-4H3,(H,24,25)/b15-10?,23-8+.
What are the key properties of 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide?
3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide has a molecular weight of 353.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluoro-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-2-(methyliminomethyl)but-2-enamide is sourced from PubChem (CID 147148080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).