methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate

C19H17F4N3O2 — CID 162590918

IUPACmethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)NNN3CC2CC2)c(F)c1
InChIInChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15-17(16(13)19(21,22)23)24-25-26(15)9-10-2-3-10/h4-8,10,24-25H,2-3,9H2,1H3
InChIKeyHDUNYPUXCOTUGE-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.36
Rot. Bonds4

About methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate

methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate (PubChem CID 162590918) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate
PubChem CID162590918
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)NNN3CC2CC2)c(F)c1
InChIInChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15-17(16(13)19(21,22)23)24-25-26(15)9-10-2-3-10/h4-8,10,24-25H,2-3,9H2,1H3
InChIKeyHDUNYPUXCOTUGE-UHFFFAOYSA-N
XLogP4.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate (CID 162590918) is methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)NNN3CC2CC2)c(F)c1.
What is the InChIKey of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate?
The InChIKey is HDUNYPUXCOTUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-28-18(27)11-4-5-12(14(20)8-11)13-6-7-15-17(16(13)19(21,22)23)24-25-26(15)9-10-2-3-10/h4-8,10,24-25H,2-3,9H2,1H3.
What are the key properties of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate?
methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate has a molecular weight of 395.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate is sourced from PubChem (CID 162590918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).