2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide

C12H15FN4O — CID 165403872

IUPAC2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
SMILESCNC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1F
InChIInChI=1S/C12H15FN4O/c1-17-12(18)8-3-2-7(6-9(8)13)10(14)4-5-11(15)16/h2-6H,14-16H2,1H3,(H,17,18)/b10-4-
InChIKeyYYDYWEAKJZIFOV-WMZJFQQLSA-N
MW250.28 g/mol
LogP0.24
Rot. Bonds3

About 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide

2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide (PubChem CID 165403872) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
PubChem CID165403872
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
SMILESCNC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1F
InChIInChI=1S/C12H15FN4O/c1-17-12(18)8-3-2-7(6-9(8)13)10(14)4-5-11(15)16/h2-6H,14-16H2,1H3,(H,17,18)/b10-4-
InChIKeyYYDYWEAKJZIFOV-WMZJFQQLSA-N
XLogP0.24
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-methyl-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
CID 165403888
4-(2-bromoacetyl)-3-fluoro-N-methylbenzamide
CID 164571859
2-fluoro-N-methyl-4-[(2-methyl-1-oxopropan-2-yl)amino]benzamide
CID 88957064
3-fluoro-4-formyl-N-methylbenzamide
CID 131572088
ethane;2-fluoro-N-methylbenzamide
CID 178102327
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178030416
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
2,4-difluorobenzamide;2,4-difluoro-N-(methylcarbamoyl)benzamide
CID 167581714
CID 165403865
CID 165403865
[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone
CID 165404002
5-amino-4-fluoro-N,2-dimethylbenzamide
CID 130507342

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide (CID 165403872) is 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide is CNC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The InChIKey is YYDYWEAKJZIFOV-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-17-12(18)8-3-2-7(6-9(8)13)10(14)4-5-11(15)16/h2-6H,14-16H2,1H3,(H,17,18)/b10-4-.
What are the key properties of 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide has a molecular weight of 250.28 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide is sourced from PubChem (CID 165403872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).