ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide

C16H20FNO — CID 143768663

IUPACethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
SMILESC=C/C=C(\C=C)c1cccc(C(=O)NC)c1F.CC
InChIInChI=1S/C14H14FNO.C2H6/c1-4-7-10(5-2)11-8-6-9-12(13(11)15)14(17)16-3;1-2/h4-9H,1-2H2,3H3,(H,16,17);1-2H3/b10-7+;
InChIKeyLKHBCWYABSUEMG-HCUGZAAXSA-N
MW261.34 g/mol
LogP3.97
Rot. Bonds4

About ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide

ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide (PubChem CID 143768663) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Nameethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
PubChem CID143768663
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Nameethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
SMILESC=C/C=C(\C=C)c1cccc(C(=O)NC)c1F.CC
InChIInChI=1S/C14H14FNO.C2H6/c1-4-7-10(5-2)11-8-6-9-12(13(11)15)14(17)16-3;1-2/h4-9H,1-2H2,3H3,(H,16,17);1-2H3/b10-7+;
InChIKeyLKHBCWYABSUEMG-HCUGZAAXSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.97
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

2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide
CID 143768621
trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide
CID 91659200
ethane;2-fluoro-N-methylbenzamide
CID 178102327
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
ethane;N,2,3-trimethylbenzamide
CID 178108869
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
3-fluoro-N-methyl-2-sulfanylbenzamide
CID 175999607
ethane;2-fluoro-N-methylbenzamide;3-fluoro-N-methylbenzamide
CID 145062937
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
2-(1,1-difluoroethyl)-N-methylbenzamide
CID 162577291
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
2,3-difluoro-N-(methylaminomethyl)benzamide
CID 140814501

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide?
The IUPAC name of ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide (CID 143768663) is ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide.
What is the SMILES notation for ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide?
The canonical SMILES for ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide is C=C/C=C(\C=C)c1cccc(C(=O)NC)c1F.CC.
What is the InChIKey of ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide?
The InChIKey is LKHBCWYABSUEMG-HCUGZAAXSA-N. The full InChI is InChI=1S/C14H14FNO.C2H6/c1-4-7-10(5-2)11-8-6-9-12(13(11)15)14(17)16-3;1-2/h4-9H,1-2H2,3H3,(H,16,17);1-2H3/b10-7+;.
What are the key properties of ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide?
ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide has a molecular weight of 261.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide is sourced from PubChem (CID 143768663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).