2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole

C17H13F3N4O — CID 172602955

IUPAC2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole
SMILESCn1nnc(-c2cccc([C@@H]3Cc4cc(C(F)(F)F)ccc4O3)c2)n1
InChIInChI=1S/C17H13F3N4O/c1-24-22-16(21-23-24)11-4-2-3-10(7-11)15-9-12-8-13(17(18,19)20)5-6-14(12)25-15/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyPCVAQRVAUMYFBG-HNNXBMFYSA-N
MW346.31 g/mol
LogP3.57
Rot. Bonds2

About 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole

2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole (PubChem CID 172602955) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole.

Molecular Properties

Compound Name2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole
PubChem CID172602955
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole
SMILESCn1nnc(-c2cccc([C@@H]3Cc4cc(C(F)(F)F)ccc4O3)c2)n1
InChIInChI=1S/C17H13F3N4O/c1-24-22-16(21-23-24)11-4-2-3-10(7-11)15-9-12-8-13(17(18,19)20)5-6-14(12)25-15/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyPCVAQRVAUMYFBG-HNNXBMFYSA-N
XLogP3.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole?
The IUPAC name of 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole (CID 172602955) is 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole.
What is the SMILES notation for 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole?
The canonical SMILES for 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole is Cn1nnc(-c2cccc([C@@H]3Cc4cc(C(F)(F)F)ccc4O3)c2)n1.
What is the InChIKey of 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole?
The InChIKey is PCVAQRVAUMYFBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-24-22-16(21-23-24)11-4-2-3-10(7-11)15-9-12-8-13(17(18,19)20)5-6-14(12)25-15/h2-8,15H,9H2,1H3/t15-/m0/s1.
What are the key properties of 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole?
2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole has a molecular weight of 346.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]tetrazole is sourced from PubChem (CID 172602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).