(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C12H14ClFN2O — CID 82875734

IUPAC(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1
InChIInChI=1S/C12H14ClFN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyVVVGMCGZOVCXSB-QMMMGPOBSA-N
MW256.71 g/mol
LogP1.91
Rot. Bonds1

About (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 82875734) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID82875734
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1
InChIInChI=1S/C12H14ClFN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyVVVGMCGZOVCXSB-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

(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 82875734) is (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is VVVGMCGZOVCXSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3S)-3-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-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).