[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone

C14H16BrF3N2O — CID 103816640

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H16BrF3N2O/c1-9-8-19(2)5-6-20(9)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZXUUHMRPBCWMMI-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.24
Rot. Bonds1

About [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone

[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 103816640) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID103816640
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H16BrF3N2O/c1-9-8-19(2)5-6-20(9)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZXUUHMRPBCWMMI-UHFFFAOYSA-N
XLogP3.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832465
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768342
(5-bromothiophen-2-yl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877365
(2,5-dimethoxyphenyl)-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094005
(4-bromo-3-methylphenyl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086848
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
(2,4-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774
5-[(2S)-2,4-dimethylpiperazine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 97067605
(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 154607808
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
(2,4-dimethylpiperazin-1-yl)-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 71877137

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone (CID 103816640) is [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone is CC1CN(C)CCN1C(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is ZXUUHMRPBCWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-9-8-19(2)5-6-20(9)13(21)11-7-10(14(16,17)18)3-4-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone?
[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 365.19 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 103816640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).