benzyl 2-fluoro-1H-pyrrole-3-carboxylate

C12H10FNO2 — CID 132545837

IUPACbenzyl 2-fluoro-1H-pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc[nH]c1F
InChIInChI=1S/C12H10FNO2/c13-11-10(6-7-14-11)12(15)16-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyDXTYTXWETBGWIY-UHFFFAOYSA-N
MW219.22 g/mol
LogP2.51
Rot. Bonds3

About benzyl 2-fluoro-1H-pyrrole-3-carboxylate

benzyl 2-fluoro-1H-pyrrole-3-carboxylate (PubChem CID 132545837) has the molecular formula C12H10FNO2 and a molecular weight of 219.22 g/mol. Its IUPAC name is benzyl 2-fluoro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-1H-pyrrole-3-carboxylate
PubChem CID132545837
Molecular FormulaC12H10FNO2
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Namebenzyl 2-fluoro-1H-pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc[nH]c1F
InChIInChI=1S/C12H10FNO2/c13-11-10(6-7-14-11)12(15)16-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyDXTYTXWETBGWIY-UHFFFAOYSA-N
XLogP2.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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benzyl benzoate
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benzyl 2-(dimethylamino)benzoate
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benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848800
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-1H-pyrrole-3-carboxylate?
The IUPAC name of benzyl 2-fluoro-1H-pyrrole-3-carboxylate (CID 132545837) is benzyl 2-fluoro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-1H-pyrrole-3-carboxylate?
The canonical SMILES for benzyl 2-fluoro-1H-pyrrole-3-carboxylate is O=C(OCc1ccccc1)c1cc[nH]c1F.
What is the InChIKey of benzyl 2-fluoro-1H-pyrrole-3-carboxylate?
The InChIKey is DXTYTXWETBGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c13-11-10(6-7-14-11)12(15)16-8-9-4-2-1-3-5-9/h1-7,14H,8H2.
What are the key properties of benzyl 2-fluoro-1H-pyrrole-3-carboxylate?
benzyl 2-fluoro-1H-pyrrole-3-carboxylate has a molecular weight of 219.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 132545837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).