4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide

C15H15BrF3NO3 — CID 142901819

IUPAC4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(\C=C)OC(F)(F)F.Cc1cc(O)ccc1Br
InChIInChI=1S/C8H8F3NO2.C7H7BrO/c1-3-6(12-5-13)7(4-2)14-8(9,10)11;1-5-4-6(9)2-3-7(5)8/h3-5H,1-2H2,(H,12,13);2-4,9H,1H3/b7-6-;
InChIKeySZEJDTSEEUDIKW-NAFXZHHSSA-N
MW394.19 g/mol
LogP4.32
Rot. Bonds5

About 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide

4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide (PubChem CID 142901819) has the molecular formula C15H15BrF3NO3 and a molecular weight of 394.19 g/mol. Its IUPAC name is 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide.

Molecular Properties

Compound Name4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
PubChem CID142901819
Molecular FormulaC15H15BrF3NO3
Molecular Weight394.19 g/mol
Exact Mass393.02
IUPAC Name4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(\C=C)OC(F)(F)F.Cc1cc(O)ccc1Br
InChIInChI=1S/C8H8F3NO2.C7H7BrO/c1-3-6(12-5-13)7(4-2)14-8(9,10)11;1-5-4-6(9)2-3-7(5)8/h3-5H,1-2H2,(H,12,13);2-4,9H,1H3/b7-6-;
InChIKeySZEJDTSEEUDIKW-NAFXZHHSSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The IUPAC name of 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide (CID 142901819) is 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide.
What is the SMILES notation for 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The canonical SMILES for 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide is C=C/C(NC=O)=C(\C=C)OC(F)(F)F.Cc1cc(O)ccc1Br.
What is the InChIKey of 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
The InChIKey is SZEJDTSEEUDIKW-NAFXZHHSSA-N. The full InChI is InChI=1S/C8H8F3NO2.C7H7BrO/c1-3-6(12-5-13)7(4-2)14-8(9,10)11;1-5-4-6(9)2-3-7(5)8/h3-5H,1-2H2,(H,12,13);2-4,9H,1H3/b7-6-;.
What are the key properties of 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide?
4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide has a molecular weight of 394.19 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylphenol;N-[(3Z)-4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]formamide is sourced from PubChem (CID 142901819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).