N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide

C14H15BrFNO2 — CID 155247803

IUPACN-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide
SMILESC/C=C(Br)\C(=C/NC=O)Oc1c(C)cc(F)cc1C
InChIInChI=1S/C14H15BrFNO2/c1-4-12(15)13(7-17-8-18)19-14-9(2)5-11(16)6-10(14)3/h4-8H,1-3H3,(H,17,18)/b12-4+,13-7+
InChIKeyYNRHFYQAINDPKS-XCEZIGKMSA-N
MW328.18 g/mol
LogP3.71
Rot. Bonds5

About N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide

N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide (PubChem CID 155247803) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide
PubChem CID155247803
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC NameN-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide
SMILESC/C=C(Br)\C(=C/NC=O)Oc1c(C)cc(F)cc1C
InChIInChI=1S/C14H15BrFNO2/c1-4-12(15)13(7-17-8-18)19-14-9(2)5-11(16)6-10(14)3/h4-8H,1-3H3,(H,17,18)/b12-4+,13-7+
InChIKeyYNRHFYQAINDPKS-XCEZIGKMSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide?
The IUPAC name of N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide (CID 155247803) is N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide.
What is the SMILES notation for N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide?
The canonical SMILES for N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide is C/C=C(Br)\C(=C/NC=O)Oc1c(C)cc(F)cc1C.
What is the InChIKey of N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide?
The InChIKey is YNRHFYQAINDPKS-XCEZIGKMSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-4-12(15)13(7-17-8-18)19-14-9(2)5-11(16)6-10(14)3/h4-8H,1-3H3,(H,17,18)/b12-4+,13-7+.
What are the key properties of N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide?
N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide has a molecular weight of 328.18 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-3-bromo-2-(4-fluoro-2,6-dimethylphenoxy)penta-1,3-dienyl]formamide is sourced from PubChem (CID 155247803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).