(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone

C13H17FN2O — CID 65417667

IUPAC(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)C2)ccc1F
InChIInChI=1S/C13H17FN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyWQYUPLNKMXMXFV-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.57
Rot. Bonds1

About (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone

(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 65417667) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID65417667
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)C2)ccc1F
InChIInChI=1S/C13H17FN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyWQYUPLNKMXMXFV-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone (CID 65417667) is (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCNC(C)C2)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is WQYUPLNKMXMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3.
What are the key properties of (4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 236.29 g/mol, XLogP of 1.57, 1 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 65417667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).