N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide

C12H14BrClFN3O — CID 163286324

IUPACN-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C12H14BrClFN3O/c1-17-4-6-18(7-5-17)12(19)16-9-3-2-8(13)10(14)11(9)15/h2-3H,4-7H2,1H3,(H,16,19)
InChIKeyIRYDNAQYSSNJIL-UHFFFAOYSA-N
MW350.62 g/mol
LogP3.02
Rot. Bonds1

About N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide

N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide (PubChem CID 163286324) has the molecular formula C12H14BrClFN3O and a molecular weight of 350.62 g/mol. Its IUPAC name is N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
PubChem CID163286324
Molecular FormulaC12H14BrClFN3O
Molecular Weight350.62 g/mol
Exact Mass349.00
IUPAC NameN-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C12H14BrClFN3O/c1-17-4-6-18(7-5-17)12(19)16-9-3-2-8(13)10(14)11(9)15/h2-3H,4-7H2,1H3,(H,16,19)
InChIKeyIRYDNAQYSSNJIL-UHFFFAOYSA-N
XLogP3.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
N-(2-chloro-6-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 108896475
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
4-acetyl-N-(2-bromophenyl)piperazine-1-carboxamide
CID 47191929
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 106761250
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
CID 176620101

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide (CID 163286324) is N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide?
The InChIKey is IRYDNAQYSSNJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN3O/c1-17-4-6-18(7-5-17)12(19)16-9-3-2-8(13)10(14)11(9)15/h2-3H,4-7H2,1H3,(H,16,19).
What are the key properties of N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide?
N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide has a molecular weight of 350.62 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163286324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).