[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea

C13H17BrFN3O — CID 71923955

IUPAC[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-2-1-9(7-12(11)15)8-18-5-3-10(4-6-18)17-13(16)19/h1-2,7,10H,3-6,8H2,(H3,16,17,19)
InChIKeyPBXSTHHHDMCVHD-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.22
Rot. Bonds3

About [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea

[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea (PubChem CID 71923955) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
PubChem CID71923955
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-2-1-9(7-12(11)15)8-18-5-3-10(4-6-18)17-13(16)19/h1-2,7,10H,3-6,8H2,(H3,16,17,19)
InChIKeyPBXSTHHHDMCVHD-UHFFFAOYSA-N
XLogP2.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 44177476
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CID 198020
4-p-Bromobenzyl-1-piperazinecarboxamide hydrochloride
CID 24841999
1-[(4-Bromophenyl)methyl]piperidin-4-amine
CID 23312456
1-(4-Bromobenzyl)-1-(1-ethylpiperidin-4-yl)-3-(4-fluorobenzyl)urea
CID 46884510
1-Benzyl-1-(3-bromobenzyl)-3-isopropylurea
CID 53322727
4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidine-1-carboxamide
CID 89515108
1-(4-Bromo-2-fluorobenzyl)piperazine
CID 2782804
1-(1-Benzylpiperidin-4-yl)-3-methylurea
CID 23548558
N-(4-BromobenZyl)-4-(3,5-difluorobenZyl)piperaZine-1-carboxamide
CID 168499425
1-[(4-Fluorophenyl)methyl]-1,3-diazinan-2-one
CID 4084096
3-Benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 47071686

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea (CID 71923955) is [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea is NC(=O)NC1CCN(Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea?
The InChIKey is PBXSTHHHDMCVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c14-11-2-1-9(7-12(11)15)8-18-5-3-10(4-6-18)17-13(16)19/h1-2,7,10H,3-6,8H2,(H3,16,17,19).
What are the key properties of [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea?
[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea has a molecular weight of 330.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 71923955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).