(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H16FNO2 — CID 55163647

IUPAC(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CO)C2)ccc1F
InChIInChI=1S/C13H16FNO2/c1-9-6-11(2-3-12(9)14)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJJJOVZFFZJFSMM-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.59
Rot. Bonds2

About (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 55163647) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID55163647
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CO)C2)ccc1F
InChIInChI=1S/C13H16FNO2/c1-9-6-11(2-3-12(9)14)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJJJOVZFFZJFSMM-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80677888
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 112771520
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
(3-amino-5-methylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 79993239
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100273

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 55163647) is (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(CO)C2)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JJJOVZFFZJFSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-6-11(2-3-12(9)14)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 237.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55163647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).