(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

C12H14ClFN2O — CID 82755442

IUPAC(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-8-7-15-5-6-16(8)12(17)9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyVFBWKYLIRYFQEP-QMMMGPOBSA-N
MW256.71 g/mol
LogP1.91
Rot. Bonds1

About (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82755442) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82755442
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O/c1-8-7-15-5-6-16(8)12(17)9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyVFBWKYLIRYFQEP-QMMMGPOBSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-2-fluorophenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 81265442
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
(2-iodophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704622
(2-chloro-5-phenylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472210
(2,3-dimethoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672070
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705208
(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82243404
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
(2,6-dihydroxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 107690427

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82755442) is (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is VFBWKYLIRYFQEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-8-7-15-5-6-16(8)12(17)9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 256.71 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82755442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).