(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone

C13H16FNO — CID 116592049

IUPAC(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone
SMILESCc1cc(F)cc(C(=O)C2CCNC2C)c1
InChIInChI=1S/C13H16FNO/c1-8-5-10(7-11(14)6-8)13(16)12-3-4-15-9(12)2/h5-7,9,12,15H,3-4H2,1-2H3
InChIKeyMXWXXHSQZHHLNV-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.31
Rot. Bonds2

About (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone

(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone (PubChem CID 116592049) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone
PubChem CID116592049
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone
SMILESCc1cc(F)cc(C(=O)C2CCNC2C)c1
InChIInChI=1S/C13H16FNO/c1-8-5-10(7-11(14)6-8)13(16)12-3-4-15-9(12)2/h5-7,9,12,15H,3-4H2,1-2H3
InChIKeyMXWXXHSQZHHLNV-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone (CID 116592049) is (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone is Cc1cc(F)cc(C(=O)C2CCNC2C)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone?
The InChIKey is MXWXXHSQZHHLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8-5-10(7-11(14)6-8)13(16)12-3-4-15-9(12)2/h5-7,9,12,15H,3-4H2,1-2H3.
What are the key properties of (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone?
(3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone has a molecular weight of 221.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 116592049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).