[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone

C13H16FNO2 — CID 107129790

IUPAC[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCC(CN)O2)cc1F
InChIInChI=1S/C13H16FNO2/c1-8-2-3-9(6-11(8)14)13(16)12-5-4-10(7-15)17-12/h2-3,6,10,12H,4-5,7,15H2,1H3
InChIKeyNMWXQOJCAAZEBJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.82
Rot. Bonds3

About [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone

[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 107129790) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID107129790
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCC(CN)O2)cc1F
InChIInChI=1S/C13H16FNO2/c1-8-2-3-9(6-11(8)14)13(16)12-5-4-10(7-15)17-12/h2-3,6,10,12H,4-5,7,15H2,1H3
InChIKeyNMWXQOJCAAZEBJ-UHFFFAOYSA-N
XLogP1.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone (CID 107129790) is [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)C2CCC(CN)O2)cc1F.
What is the InChIKey of [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is NMWXQOJCAAZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8-2-3-9(6-11(8)14)13(16)12-5-4-10(7-15)17-12/h2-3,6,10,12H,4-5,7,15H2,1H3.
What are the key properties of [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone?
[5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 237.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 107129790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).