CID 177341321

C9H7BBrFO2 — CID 177341321

IUPAC—
SMILES[B]Cc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C9H7BBrFO2/c1-14-9(13)8-5(4-10)2-6(11)3-7(8)12/h2-3H,4H2,1H3
InChIKeySVXZKUJCVGMCDB-UHFFFAOYSA-N
MW256.87 g/mol
LogP2.04
Rot. Bonds2

About CID 177341321

CID 177341321 (PubChem CID 177341321) has the molecular formula C9H7BBrFO2 and a molecular weight of 256.87 g/mol.

Molecular Properties

Compound NameCID 177341321
PubChem CID177341321
Molecular FormulaC9H7BBrFO2
Molecular Weight256.87 g/mol
Exact Mass255.97
IUPAC Name—
SMILES[B]Cc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C9H7BBrFO2/c1-14-9(13)8-5(4-10)2-6(11)3-7(8)12/h2-3H,4H2,1H3
InChIKeySVXZKUJCVGMCDB-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.87
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
CID 170542093
methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
CID 155486835
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 4-bromo-2-fluoro-6-[(4-methoxyphenyl)methylamino]benzoate
CID 129239172
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 4-chloro-2-fluoro-6-(methoxymethyl)benzoate
CID 170699894
methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate
CID 166637684
methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate
CID 166637634
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
methyl 4-bromo-2-fluoro-6-(oxan-4-ylamino)benzoate
CID 166637637

Frequently Asked Questions

What is the IUPAC name of CID 177341321?
The IUPAC name of CID 177341321 (CID 177341321) is not available.
What is the SMILES notation for CID 177341321?
The canonical SMILES for CID 177341321 is [B]Cc1cc(Br)cc(F)c1C(=O)OC.
What is the InChIKey of CID 177341321?
The InChIKey is SVXZKUJCVGMCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BBrFO2/c1-14-9(13)8-5(4-10)2-6(11)3-7(8)12/h2-3H,4H2,1H3.
What are the key properties of CID 177341321?
CID 177341321 has a molecular weight of 256.87 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177341321 is sourced from PubChem (CID 177341321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).