CID 165118400

C11H8BBrFNOS — CID 165118400

IUPAC—
SMILES[B]C(=C)/C(F)=C\C(=C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BBrFNOS/c1-6(5-8(14)7(2)12)15-11(16)9-3-4-10(13)17-9/h3-5H,1-2H2,(H,15,16)/b8-5+
InChIKeyBDZJDCAUVFLCQN-VMPITWQZSA-N
MW311.97 g/mol
LogP3.29
Rot. Bonds4

About CID 165118400

CID 165118400 (PubChem CID 165118400) has the molecular formula C11H8BBrFNOS and a molecular weight of 311.97 g/mol.

Molecular Properties

Compound NameCID 165118400
PubChem CID165118400
Molecular FormulaC11H8BBrFNOS
Molecular Weight311.97 g/mol
Exact Mass310.96
IUPAC Name—
SMILES[B]C(=C)/C(F)=C\C(=C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BBrFNOS/c1-6(5-8(14)7(2)12)15-11(16)9-3-4-10(13)17-9/h3-5H,1-2H2,(H,15,16)/b8-5+
InChIKeyBDZJDCAUVFLCQN-VMPITWQZSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.97
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-bromo-N-ethylthiophene-2-carboxamide
CID 17148841
5-bromo-N-(4-fluorophenyl)thiophene-2-carboxamide
CID 4102674
5-bromo-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 1247235
5-bromo-N-phenylthiophene-2-carboxamide
CID 640324
4-bromo-N-(prop-2-en-1-yl)thiophene-2-carboxamide
CID 2225431
(5-bromo(2-thienyl))-N-(2-fluorophenyl)carboxamide
CID 26584369
5-bromo-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 60630264
5-bromo-N-[(6R)-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophene-2-carboxamide
CID 89514156
5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide
CID 123904654
N-(2,6-difluorocyclohexa-1,5-dien-1-yl)-5-fluorothiophene-2-carboxamide
CID 144338888

Frequently Asked Questions

What is the IUPAC name of CID 165118400?
The IUPAC name of CID 165118400 (CID 165118400) is not available.
What is the SMILES notation for CID 165118400?
The canonical SMILES for CID 165118400 is [B]C(=C)/C(F)=C\C(=C)NC(=O)c1ccc(Br)s1.
What is the InChIKey of CID 165118400?
The InChIKey is BDZJDCAUVFLCQN-VMPITWQZSA-N. The full InChI is InChI=1S/C11H8BBrFNOS/c1-6(5-8(14)7(2)12)15-11(16)9-3-4-10(13)17-9/h3-5H,1-2H2,(H,15,16)/b8-5+.
What are the key properties of CID 165118400?
CID 165118400 has a molecular weight of 311.97 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165118400 is sourced from PubChem (CID 165118400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).