[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate

C17H12ClF3N4O2 — CID 54152245

IUPAC[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-n3nnnc3C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N4O2/c1-10-2-4-11(5-3-10)15(26)27-9-12-8-13(6-7-14(12)18)25-16(17(19,20)21)22-23-24-25/h2-8H,9H2,1H3
InChIKeyOINWJASREORSNK-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.00
Rot. Bonds4

About [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate

[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate (PubChem CID 54152245) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate
PubChem CID54152245
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-n3nnnc3C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N4O2/c1-10-2-4-11(5-3-10)15(26)27-9-12-8-13(6-7-14(12)18)25-16(17(19,20)21)22-23-24-25/h2-8H,9H2,1H3
InChIKeyOINWJASREORSNK-UHFFFAOYSA-N
XLogP4.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate?
The IUPAC name of [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate (CID 54152245) is [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate.
What is the SMILES notation for [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate?
The canonical SMILES for [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cc(-n3nnnc3C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate?
The InChIKey is OINWJASREORSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-10-2-4-11(5-3-10)15(26)27-9-12-8-13(6-7-14(12)18)25-16(17(19,20)21)22-23-24-25/h2-8H,9H2,1H3.
What are the key properties of [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate?
[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate has a molecular weight of 396.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate is sourced from PubChem (CID 54152245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).