CID 172606539

C16H10BF2NO2 — CID 172606539

IUPAC—
SMILES[B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)OC)cc1
InChIInChI=1S/C16H10BF2NO2/c1-22-16(21)13-11-6-10(18)7-12(19)15(11)20-14(13)8-2-4-9(17)5-3-8/h2-7,20H,1H3
InChIKeyOHDQFPVRZZQFRZ-UHFFFAOYSA-N
MW297.07 g/mol
LogP2.69
Rot. Bonds2

About CID 172606539

CID 172606539 (PubChem CID 172606539) has the molecular formula C16H10BF2NO2 and a molecular weight of 297.07 g/mol.

Molecular Properties

Compound NameCID 172606539
PubChem CID172606539
Molecular FormulaC16H10BF2NO2
Molecular Weight297.07 g/mol
Exact Mass297.08
IUPAC Name—
SMILES[B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)OC)cc1
InChIInChI=1S/C16H10BF2NO2/c1-22-16(21)13-11-6-10(18)7-12(19)15(11)20-14(13)8-2-4-9(17)5-3-8/h2-7,20H,1H3
InChIKeyOHDQFPVRZZQFRZ-UHFFFAOYSA-N
XLogP2.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 172606686
CID 172606686
methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
CID 172606750
5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbaldehyde;5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbohydrazide;ethane;methoxymethane
CID 172606579
methyl 7-fluoro-2-pyridin-4-yl-1H-indole-3-carboxylate
CID 175668754
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-methylbutanamide
CID 175850685
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175850702
[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl] 5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carboximidate
CID 172606728
(2R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 166579586
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
CID 166585741
(2R)-N-[[3-[5,7-difluoro-2-(4-methylphenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 162389513
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2,2-difluoropropanamide
CID 166585914

Frequently Asked Questions

What is the IUPAC name of CID 172606539?
The IUPAC name of CID 172606539 (CID 172606539) is not available.
What is the SMILES notation for CID 172606539?
The canonical SMILES for CID 172606539 is [B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)OC)cc1.
What is the InChIKey of CID 172606539?
The InChIKey is OHDQFPVRZZQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BF2NO2/c1-22-16(21)13-11-6-10(18)7-12(19)15(11)20-14(13)8-2-4-9(17)5-3-8/h2-7,20H,1H3.
What are the key properties of CID 172606539?
CID 172606539 has a molecular weight of 297.07 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172606539 is sourced from PubChem (CID 172606539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).