methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate

C16H18F2N4O2 — CID 166456740

IUPACmethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(-c2nnn(C)n2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C16H18F2N4O2/c1-22-20-14(19-21-22)11-5-3-10(4-6-11)13(15(23)24-2)12-7-8-16(17,18)9-12/h3-6,12-13H,7-9H2,1-2H3
InChIKeyHXEOZMJHOZYNJB-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate

methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate (PubChem CID 166456740) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate
PubChem CID166456740
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(-c2nnn(C)n2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C16H18F2N4O2/c1-22-20-14(19-21-22)11-5-3-10(4-6-11)13(15(23)24-2)12-7-8-16(17,18)9-12/h3-6,12-13H,7-9H2,1-2H3
InChIKeyHXEOZMJHOZYNJB-UHFFFAOYSA-N
XLogP2.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate?
The IUPAC name of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate (CID 166456740) is methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate?
The canonical SMILES for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate is COC(=O)C(c1ccc(-c2nnn(C)n2)cc1)C1CCC(F)(F)C1.
What is the InChIKey of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate?
The InChIKey is HXEOZMJHOZYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-22-20-14(19-21-22)11-5-3-10(4-6-11)13(15(23)24-2)12-7-8-16(17,18)9-12/h3-6,12-13H,7-9H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate?
methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate has a molecular weight of 336.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetate is sourced from PubChem (CID 166456740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).