CID 165117970

C14H9BBrF2NO — CID 165117970

IUPAC—
SMILES[B]c1ccc(NC(=O)c2ccc(Br)c(F)c2)c(C)c1F
InChIInChI=1S/C14H9BBrF2NO/c1-7-12(5-3-9(15)13(7)18)19-14(20)8-2-4-10(16)11(17)6-8/h2-6H,1H3,(H,19,20)
InChIKeyQQMVNCFTYHMHKG-UHFFFAOYSA-N
MW335.94 g/mol
LogP3.08
Rot. Bonds2

About CID 165117970

CID 165117970 (PubChem CID 165117970) has the molecular formula C14H9BBrF2NO and a molecular weight of 335.94 g/mol.

Molecular Properties

Compound NameCID 165117970
PubChem CID165117970
Molecular FormulaC14H9BBrF2NO
Molecular Weight335.94 g/mol
Exact Mass334.99
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2ccc(Br)c(F)c2)c(C)c1F
InChIInChI=1S/C14H9BBrF2NO/c1-7-12(5-3-9(15)13(7)18)19-14(20)8-2-4-10(16)11(17)6-8/h2-6H,1H3,(H,19,20)
InChIKeyQQMVNCFTYHMHKG-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.94
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 47421840
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CID 104723980
4-bromo-N-(4-chloro-2-iodophenyl)-3-fluorobenzamide
CID 107626139
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
N-(2-acetylphenyl)-4-bromo-3-fluorobenzamide
CID 47421879
4-bromo-3-fluoro-N-(2-propan-2-ylphenyl)benzamide
CID 47421830
4-bromo-N-(2-tert-butylphenyl)-3-fluorobenzamide
CID 63525115
4-bromo-3-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 103871197
4-bromo-3-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 113352707
4-bromo-N-[5-bromo-2-(dimethylamino)phenyl]-3-fluorobenzamide
CID 63526166
4-bromo-2-[(4-bromo-3-fluorobenzoyl)amino]benzoic acid
CID 63405102
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-3-fluorobenzamide
CID 60589124

Frequently Asked Questions

What is the IUPAC name of CID 165117970?
The IUPAC name of CID 165117970 (CID 165117970) is not available.
What is the SMILES notation for CID 165117970?
The canonical SMILES for CID 165117970 is [B]c1ccc(NC(=O)c2ccc(Br)c(F)c2)c(C)c1F.
What is the InChIKey of CID 165117970?
The InChIKey is QQMVNCFTYHMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BBrF2NO/c1-7-12(5-3-9(15)13(7)18)19-14(20)8-2-4-10(16)11(17)6-8/h2-6H,1H3,(H,19,20).
What are the key properties of CID 165117970?
CID 165117970 has a molecular weight of 335.94 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165117970 is sourced from PubChem (CID 165117970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).