(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C14H16BrF3N2O2 — CID 171934610

IUPAC(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCOc1cccc(Br)c1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O2/c1-22-11-4-2-3-10(15)12(11)13(21)20-7-5-19(6-8-20)9-14(16,17)18/h2-4H,5-9H2,1H3
InChIKeyFMAJKIQARIMKKP-UHFFFAOYSA-N
MW381.19 g/mol
LogP2.78
Rot. Bonds3

About (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 171934610) has the molecular formula C14H16BrF3N2O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID171934610
Molecular FormulaC14H16BrF3N2O2
Molecular Weight381.19 g/mol
Exact Mass380.03
IUPAC Name(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCOc1cccc(Br)c1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O2/c1-22-11-4-2-3-10(15)12(11)13(21)20-7-5-19(6-8-20)9-14(16,17)18/h2-4H,5-9H2,1H3
InChIKeyFMAJKIQARIMKKP-UHFFFAOYSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171921460
2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
CID 134697714
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
2-[4-(2-fluoro-6-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 65434176
2-methoxy-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82962319
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074998
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685195
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 171934610) is (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is COc1cccc(Br)c1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is FMAJKIQARIMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O2/c1-22-11-4-2-3-10(15)12(11)13(21)20-7-5-19(6-8-20)9-14(16,17)18/h2-4H,5-9H2,1H3.
What are the key properties of (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 381.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171934610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).