(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C13H16F2N2O — CID 124695014

IUPAC(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CCN[C@@H](C)C2)cc1F
InChIInChI=1S/C13H16F2N2O/c1-8-5-12(15)10(6-11(8)14)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyZEGALCCAEFVQPI-VIFPVBQESA-N
MW254.28 g/mol
LogP1.71
Rot. Bonds1

About (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124695014) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID124695014
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CCN[C@@H](C)C2)cc1F
InChIInChI=1S/C13H16F2N2O/c1-8-5-12(15)10(6-11(8)14)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyZEGALCCAEFVQPI-VIFPVBQESA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
4-methyl-5-(3-methylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 119580359
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124695014) is (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1cc(F)c(C(=O)N2CCN[C@@H](C)C2)cc1F.
What is the InChIKey of (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is ZEGALCCAEFVQPI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-8-5-12(15)10(6-11(8)14)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 254.28 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124695014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).