4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide

C12H15BrFN3O — CID 66748869

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C12H15BrFN3O/c13-10-2-1-9(11(14)7-10)8-16-3-5-17(6-4-16)12(15)18/h1-2,7H,3-6,8H2,(H2,15,18)
InChIKeyMFHFGKUUYKQYSM-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.78
Rot. Bonds2

About 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide

4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 66748869) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID66748869
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C12H15BrFN3O/c13-10-2-1-9(11(14)7-10)8-16-3-5-17(6-4-16)12(15)18/h1-2,7H,3-6,8H2,(H2,15,18)
InChIKeyMFHFGKUUYKQYSM-UHFFFAOYSA-N
XLogP1.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)methyl]piperazine
CID 876494
4-[(4-bromo-2-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177476
4-p-Bromobenzyl-1-piperazinecarboxamide hydrochloride
CID 24841999
(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330406
(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330416
4-Benzylpiperazine-1-carboxamide
CID 851861
1-(4-Bromobenzyl)-1-(1-ethylpiperidin-4-yl)-3-(4-fluorobenzyl)urea
CID 46884510
1-[4-[1-(4-Bromophenyl)ethyl]piperazin-1-yl]ethanone
CID 56788562
1-(4-Bromo-2-fluorobenzyl)piperazine
CID 2782804
N-(4-BromobenZyl)-4-(3,5-difluorobenZyl)piperaZine-1-carboxamide
CID 168499425
3-Benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 47071686
[1-[(4-Bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
CID 71923955

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide (CID 66748869) is 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide is NC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is MFHFGKUUYKQYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c13-10-2-1-9(11(14)7-10)8-16-3-5-17(6-4-16)12(15)18/h1-2,7H,3-6,8H2,(H2,15,18).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 316.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 66748869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).