(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate

C13H15FO2 — CID 86889999

IUPAC(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC1CC1C
InChIInChI=1S/C13H15FO2/c1-8-3-4-11(14)6-12(8)13(15)16-7-10-5-9(10)2/h3-4,6,9-10H,5,7H2,1-2H3
InChIKeyJZLZKHSEZDOZOJ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.95
Rot. Bonds3

About (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate

(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate (PubChem CID 86889999) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate
PubChem CID86889999
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC1CC1C
InChIInChI=1S/C13H15FO2/c1-8-3-4-11(14)6-12(8)13(15)16-7-10-5-9(10)2/h3-4,6,9-10H,5,7H2,1-2H3
InChIKeyJZLZKHSEZDOZOJ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
4-fluoro-2-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 115745696
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 114960337
5-fluoro-2-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]benzamide
CID 95401845
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
CID 37237945
N-(2-amino-4-ethoxycyclobutyl)-5-fluoro-2-methylbenzamide
CID 66196265
2-amino-5-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 55257844
(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
CID 78844119
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(5-fluoro-2-methylphenyl)-(3-methyloxolan-2-yl)methanone
CID 114970589
2-(2-aminoethoxy)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116590821
2-(1,3-dioxolan-2-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 103543669

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate?
The IUPAC name of (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate (CID 86889999) is (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate.
What is the SMILES notation for (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate?
The canonical SMILES for (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)OCC1CC1C.
What is the InChIKey of (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate?
The InChIKey is JZLZKHSEZDOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-8-3-4-11(14)6-12(8)13(15)16-7-10-5-9(10)2/h3-4,6,9-10H,5,7H2,1-2H3.
What are the key properties of (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate?
(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate has a molecular weight of 222.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 86889999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).