methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate

C16H18F2N4O2 — CID 166456762

IUPACmethyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(Cn2ncnn2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C16H18F2N4O2/c1-24-15(23)14(13-6-7-16(17,18)8-13)12-4-2-11(3-5-12)9-22-20-10-19-21-22/h2-5,10,13-14H,6-9H2,1H3
InChIKeyKHISQSFJDVDIHY-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.41
Rot. Bonds5

About methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate

methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate (PubChem CID 166456762) 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-(tetrazol-2-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate
PubChem CID166456762
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Namemethyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(Cn2ncnn2)cc1)C1CCC(F)(F)C1
InChIInChI=1S/C16H18F2N4O2/c1-24-15(23)14(13-6-7-16(17,18)8-13)12-4-2-11(3-5-12)9-22-20-10-19-21-22/h2-5,10,13-14H,6-9H2,1H3
InChIKeyKHISQSFJDVDIHY-UHFFFAOYSA-N
XLogP2.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.41
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-(tetrazol-2-ylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate (CID 166456762) is methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate is COC(=O)C(c1ccc(Cn2ncnn2)cc1)C1CCC(F)(F)C1.
What is the InChIKey of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate?
The InChIKey is KHISQSFJDVDIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-24-15(23)14(13-6-7-16(17,18)8-13)12-4-2-11(3-5-12)9-22-20-10-19-21-22/h2-5,10,13-14H,6-9H2,1H3.
What are the key properties of methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate?
methyl 2-(3,3-difluorocyclopentyl)-2-[4-(tetrazol-2-ylmethyl)phenyl]acetate has a molecular weight of 336.34 g/mol, XLogP of 2.41, 5 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-(tetrazol-2-ylmethyl)phenyl]acetate is sourced from PubChem (CID 166456762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).