CID 162597724

C7H6BF3N2S — CID 162597724

IUPAC—
SMILES[B]c1c(N)nc(C(F)(F)F)c(S)c1C
InChIInChI=1S/C7H6BF3N2S/c1-2-3(8)6(12)13-5(4(2)14)7(9,10)11/h14H,1H3,(H2,12,13)
InChIKeyHFFZPSVSPVYQQT-UHFFFAOYSA-N
MW218.01 g/mol
LogP1.07
Rot. Bonds

About CID 162597724

CID 162597724 (PubChem CID 162597724) has the molecular formula C7H6BF3N2S and a molecular weight of 218.01 g/mol.

Molecular Properties

Compound NameCID 162597724
PubChem CID162597724
Molecular FormulaC7H6BF3N2S
Molecular Weight218.01 g/mol
Exact Mass218.03
IUPAC Name—
SMILES[B]c1c(N)nc(C(F)(F)F)c(S)c1C
InChIInChI=1S/C7H6BF3N2S/c1-2-3(8)6(12)13-5(4(2)14)7(9,10)11/h14H,1H3,(H2,12,13)
InChIKeyHFFZPSVSPVYQQT-UHFFFAOYSA-N
XLogP1.07
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 89327819
CID 89327819
3,4,6-trimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974728
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
3-(difluoromethyl)-5-methyl-6-(trifluoromethyl)pyridin-2-amine
CID 119019045
2-methyl-4-(trifluoromethyl)-1,3-oxazol-5-amine
CID 130054794
2-amino-4-(trifluoromethyl)-1,3-thiazole-5-thiol
CID 143136897
2,4,6-trimethyl-3,5-bis(trifluoromethyl)aniline
CID 71327551
5-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 135325495
3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
CID 123274784
6-bromo-3-fluoro-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170679642
4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 177041669
3-(difluoromethyl)-5-methoxy-6-(trifluoromethyl)pyridin-2-amine
CID 119019307

Frequently Asked Questions

What is the IUPAC name of CID 162597724?
The IUPAC name of CID 162597724 (CID 162597724) is not available.
What is the SMILES notation for CID 162597724?
The canonical SMILES for CID 162597724 is [B]c1c(N)nc(C(F)(F)F)c(S)c1C.
What is the InChIKey of CID 162597724?
The InChIKey is HFFZPSVSPVYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3N2S/c1-2-3(8)6(12)13-5(4(2)14)7(9,10)11/h14H,1H3,(H2,12,13).
What are the key properties of CID 162597724?
CID 162597724 has a molecular weight of 218.01 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162597724 is sourced from PubChem (CID 162597724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).