2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide

C13H12FNO — CID 143768621

IUPAC2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide
SMILESC=C/C=C(\C=C)c1cccc(C(N)=O)c1F
InChIInChI=1S/C13H12FNO/c1-3-6-9(4-2)10-7-5-8-11(12(10)14)13(15)16/h3-8H,1-2H2,(H2,15,16)/b9-6+
InChIKeyAHCZSXSJDXZLDF-RMKNXTFCSA-N
MW217.24 g/mol
LogP2.68
Rot. Bonds4

About 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide

2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide (PubChem CID 143768621) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide
PubChem CID143768621
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide
SMILESC=C/C=C(\C=C)c1cccc(C(N)=O)c1F
InChIInChI=1S/C13H12FNO/c1-3-6-9(4-2)10-7-5-8-11(12(10)14)13(15)16/h3-8H,1-2H2,(H2,15,16)/b9-6+
InChIKeyAHCZSXSJDXZLDF-RMKNXTFCSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
CID 143768663
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 134617305
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
2-prop-2-enylbenzene-1,3-dicarboxamide
CID 67682969
2-fluoro-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]benzamide
CID 142305806
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
5-buta-1,3-dien-2-yl-2-fluorobenzamide
CID 123226299
3-ethenyl-2-(trifluoromethyl)benzamide
CID 142796144
2-fluoro-3-phenoxybenzamide
CID 58104414
2-fluorobenzamide;dihydrochloride
CID 22563899

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide?
The IUPAC name of 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide (CID 143768621) is 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide?
The canonical SMILES for 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide is C=C/C=C(\C=C)c1cccc(C(N)=O)c1F.
What is the InChIKey of 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide?
The InChIKey is AHCZSXSJDXZLDF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12FNO/c1-3-6-9(4-2)10-7-5-8-11(12(10)14)13(15)16/h3-8H,1-2H2,(H2,15,16)/b9-6+.
What are the key properties of 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide?
2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide has a molecular weight of 217.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide is sourced from PubChem (CID 143768621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).