N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C18H20BrFN3O+ — CID 2117154

IUPACN-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H19BrFN3O/c19-14-4-3-5-15(12-14)21-18(24)13-22-8-10-23(11-9-22)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)/p+1
InChIKeyYYIWGGZYEWIRFS-UHFFFAOYSA-O
MW393.28 g/mol
LogP1.93
Rot. Bonds4

About N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2117154) has the molecular formula C18H20BrFN3O+ and a molecular weight of 393.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2117154
Molecular FormulaC18H20BrFN3O+
Molecular Weight393.28 g/mol
Exact Mass392.08
IUPAC NameN-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H19BrFN3O/c19-14-4-3-5-15(12-14)21-18(24)13-22-8-10-23(11-9-22)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)/p+1
InChIKeyYYIWGGZYEWIRFS-UHFFFAOYSA-O
XLogP1.93
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N-(2-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2064231
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 4205509
N-(3-chloro-4-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2086316
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2539642
N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7027960
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylpropanamide
CID 4742313
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2654094

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 2117154) is N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is YYIWGGZYEWIRFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19BrFN3O/c19-14-4-3-5-15(12-14)21-18(24)13-22-8-10-23(11-9-22)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)/p+1.
What are the key properties of N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 393.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2117154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).