benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone

C10H8FN3O — CID 178012586

IUPACbenzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1F)n1nnc2ccccc21
InChIInChI=1S/C10H8FN3O/c11-7-5-6(7)10(15)14-9-4-2-1-3-8(9)12-13-14/h1-4,6-7H,5H2/t6-,7+/m1/s1
InChIKeyKSLMZMOPCDQXEK-RQJHMYQMSA-N
MW205.19 g/mol
LogP1.43
Rot. Bonds1

About benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone

benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone (PubChem CID 178012586) has the molecular formula C10H8FN3O and a molecular weight of 205.19 g/mol. Its IUPAC name is benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
PubChem CID178012586
Molecular FormulaC10H8FN3O
Molecular Weight205.19 g/mol
Exact Mass205.07
IUPAC Namebenzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1F)n1nnc2ccccc21
InChIInChI=1S/C10H8FN3O/c11-7-5-6(7)10(15)14-9-4-2-1-3-8(9)12-13-14/h1-4,6-7H,5H2/t6-,7+/m1/s1
InChIKeyKSLMZMOPCDQXEK-RQJHMYQMSA-N
XLogP1.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
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4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
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1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
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benzotriazol-1-yl-[1-(3-chlorophenyl)piperidin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone (CID 178012586) is benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone is O=C([C@@H]1C[C@@H]1F)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is KSLMZMOPCDQXEK-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H8FN3O/c11-7-5-6(7)10(15)14-9-4-2-1-3-8(9)12-13-14/h1-4,6-7H,5H2/t6-,7+/m1/s1.
What are the key properties of benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone?
benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone has a molecular weight of 205.19 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 178012586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).