2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde

C13H12BrF3N2O2 — CID 168870112

IUPAC2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1c(Br)cccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12BrF3N2O2/c14-10-2-1-3-11(9(10)8-20)18-4-6-19(7-5-18)12(21)13(15,16)17/h1-3,8H,4-7H2
InChIKeyFUNLKFGJLSMTQO-UHFFFAOYSA-N
MW365.15 g/mol
LogP2.47
Rot. Bonds2

About 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde

2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde (PubChem CID 168870112) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
PubChem CID168870112
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1c(Br)cccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12BrF3N2O2/c14-10-2-1-3-11(9(10)8-20)18-4-6-19(7-5-18)12(21)13(15,16)17/h1-3,8H,4-7H2
InChIKeyFUNLKFGJLSMTQO-UHFFFAOYSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde
CID 130934552
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 172557465
N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]formamide
CID 168653562
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533841
1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 126740571
2-bromo-6-[4-[2-(3-fluoro-4-formylphenoxy)ethyl]piperidin-1-yl]benzaldehyde;methanamine
CID 178055615
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde (CID 168870112) is 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde is O=Cc1c(Br)cccc1N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The InChIKey is FUNLKFGJLSMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c14-10-2-1-3-11(9(10)8-20)18-4-6-19(7-5-18)12(21)13(15,16)17/h1-3,8H,4-7H2.
What are the key properties of 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde has a molecular weight of 365.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 168870112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).