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

C12H14BrFN2O — CID 82704738

IUPAC(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyFGVBXLLGZVOPHX-QMMMGPOBSA-N
MW301.16 g/mol
LogP2.02
Rot. Bonds1

About (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82704738) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82704738
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyFGVBXLLGZVOPHX-QMMMGPOBSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
N-[2-fluoro-5-(2-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119471204
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82245250
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119472224

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82704738) is (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is FGVBXLLGZVOPHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 301.16 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82704738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).