5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile

C13H11BrF3N3OS — CID 164863826

IUPAC5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
SMILESN#Cc1cc(Br)ccc1SN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11BrF3N3OS/c14-10-1-2-11(9(7-10)8-18)22-20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyYBDNVVGAJYDEGF-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.03
Rot. Bonds2

About 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile

5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile (PubChem CID 164863826) has the molecular formula C13H11BrF3N3OS and a molecular weight of 394.22 g/mol. Its IUPAC name is 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
PubChem CID164863826
Molecular FormulaC13H11BrF3N3OS
Molecular Weight394.22 g/mol
Exact Mass392.98
IUPAC Name5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
SMILESN#Cc1cc(Br)ccc1SN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11BrF3N3OS/c14-10-1-2-11(9(7-10)8-18)22-20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyYBDNVVGAJYDEGF-UHFFFAOYSA-N
XLogP3.03
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543649
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333
1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone
CID 22720895
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863689
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
CID 167241962
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
CID 14068995
6-bromo-1-methyl-1'-(2,2,2-trifluoroacetyl)spiro[indole-3,4'-piperidine]-2-one
CID 162705629
1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone
CID 143218548

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile?
The IUPAC name of 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile (CID 164863826) is 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile?
The canonical SMILES for 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile is N#Cc1cc(Br)ccc1SN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile?
The InChIKey is YBDNVVGAJYDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3OS/c14-10-1-2-11(9(7-10)8-18)22-20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2.
What are the key properties of 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile?
5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile has a molecular weight of 394.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile is sourced from PubChem (CID 164863826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).