CID 89139091

C11H7BF3NOS — CID 89139091

IUPAC—
SMILES[B]c1sc(-c2cccc(C(F)(F)F)c2)nc1CO
InChIInChI=1S/C11H7BF3NOS/c12-9-8(5-17)16-10(18-9)6-2-1-3-7(4-6)11(13,14)15/h1-4,17H,5H2
InChIKeyVFNZWWZTEYVCLL-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.12
Rot. Bonds2

About CID 89139091

CID 89139091 (PubChem CID 89139091) has the molecular formula C11H7BF3NOS and a molecular weight of 269.06 g/mol.

Molecular Properties

Compound NameCID 89139091
PubChem CID89139091
Molecular FormulaC11H7BF3NOS
Molecular Weight269.06 g/mol
Exact Mass269.03
IUPAC Name—
SMILES[B]c1sc(-c2cccc(C(F)(F)F)c2)nc1CO
InChIInChI=1S/C11H7BF3NOS/c12-9-8(5-17)16-10(18-9)6-2-1-3-7(4-6)11(13,14)15/h1-4,17H,5H2
InChIKeyVFNZWWZTEYVCLL-UHFFFAOYSA-N
XLogP2.12
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841335
[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 134621668
[3-fluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 133089809
N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114363499
[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methanol
CID 66939465
5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 69455253
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
[2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methanol
CID 66939553
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
[5-chloro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 134625740
[2-fluoro-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanol
CID 133089796
[5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol
CID 115093775

Frequently Asked Questions

What is the IUPAC name of CID 89139091?
The IUPAC name of CID 89139091 (CID 89139091) is not available.
What is the SMILES notation for CID 89139091?
The canonical SMILES for CID 89139091 is [B]c1sc(-c2cccc(C(F)(F)F)c2)nc1CO.
What is the InChIKey of CID 89139091?
The InChIKey is VFNZWWZTEYVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BF3NOS/c12-9-8(5-17)16-10(18-9)6-2-1-3-7(4-6)11(13,14)15/h1-4,17H,5H2.
What are the key properties of CID 89139091?
CID 89139091 has a molecular weight of 269.06 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89139091 is sourced from PubChem (CID 89139091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).