4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine

C11H9F3N2S — CID 91251555

IUPAC4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine
SMILESFC(F)(F)c1cccc2c1N(C1CC1)C=NS2
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)8-2-1-3-9-10(8)16(6-15-17-9)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyZSXXOJUOKDRKLD-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.72
Rot. Bonds1

About 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine

4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine (PubChem CID 91251555) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine
PubChem CID91251555
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine
SMILESFC(F)(F)c1cccc2c1N(C1CC1)C=NS2
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)8-2-1-3-9-10(8)16(6-15-17-9)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyZSXXOJUOKDRKLD-UHFFFAOYSA-N
XLogP3.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62739434
8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine
CID 91569496
4-cyclopropyl-5-(trifluoromethyl)-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 67530562
(3S)-3-amino-1-hydroxy-8-(trifluoromethyl)-3,4-dihydroquinolin-2-one
CID 53253769
1-cyclopropyl-2,3-bis(trifluoromethyl)benzene
CID 175858113
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodithiine
CID 175723777
[2,6-bis(trifluoromethyl)phenyl]-cyclopropylmethanol
CID 139965741
1-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
CID 117199287
9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712557
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
2,2,2-trifluoro-1-[1-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 87738459
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115997940

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine?
The IUPAC name of 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine (CID 91251555) is 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine.
What is the SMILES notation for 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine?
The canonical SMILES for 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine is FC(F)(F)c1cccc2c1N(C1CC1)C=NS2.
What is the InChIKey of 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine?
The InChIKey is ZSXXOJUOKDRKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c12-11(13,14)8-2-1-3-9-10(8)16(6-15-17-9)7-4-5-7/h1-3,6-7H,4-5H2.
What are the key properties of 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine?
4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine has a molecular weight of 258.27 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(trifluoromethyl)-1,2,4-benzothiadiazine is sourced from PubChem (CID 91251555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).