2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate

C14H17F2NO2 — CID 130427921

IUPAC2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C14H17F2NO2/c1-11-3-2-4-12(9-11)13(18)19-8-7-17-6-5-14(15,16)10-17/h2-4,9H,5-8,10H2,1H3
InChIKeyIGSJCKOXDWMOQL-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.49
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate

2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate (PubChem CID 130427921) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate
PubChem CID130427921
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C14H17F2NO2/c1-11-3-2-4-12(9-11)13(18)19-8-7-17-6-5-14(15,16)10-17/h2-4,9H,5-8,10H2,1H3
InChIKeyIGSJCKOXDWMOQL-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate (CID 130427921) is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate is Cc1cccc(C(=O)OCCN2CCC(F)(F)C2)c1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate?
The InChIKey is IGSJCKOXDWMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-11-3-2-4-12(9-11)13(18)19-8-7-17-6-5-14(15,16)10-17/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate?
2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate has a molecular weight of 269.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3-methylbenzoate is sourced from PubChem (CID 130427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).