1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea

C14H11BrF2N2O — CID 108899456

IUPAC1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C14H11BrF2N2O/c15-10-6-4-9(5-7-10)8-18-14(20)19-13-11(16)2-1-3-12(13)17/h1-7H,8H2,(H2,18,19,20)
InChIKeyAOFKTUBNGDFYLB-UHFFFAOYSA-N
MW341.16 g/mol
LogP4.05
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea

1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea (PubChem CID 108899456) has the molecular formula C14H11BrF2N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
PubChem CID108899456
Molecular FormulaC14H11BrF2N2O
Molecular Weight341.16 g/mol
Exact Mass340.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C14H11BrF2N2O/c15-10-6-4-9(5-7-10)8-18-14(20)19-13-11(16)2-1-3-12(13)17/h1-7H,8H2,(H2,18,19,20)
InChIKeyAOFKTUBNGDFYLB-UHFFFAOYSA-N
XLogP4.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917477
1-(2,6-difluorophenyl)-3-(furan-3-ylmethyl)urea
CID 47038823
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
N-[(4-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879011
N-[(4-bromophenyl)methyl]-2-(ethylamino)-3-fluorobenzamide
CID 62649718
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
methyl 4-[[(2-chloro-6-fluorophenyl)carbamoylamino]methyl]benzoate
CID 108896675
1-[(4-bromophenyl)methyl]-3-thiophen-2-ylurea
CID 108889261
1-(2,6-difluorophenyl)-3-[(2-methylphenyl)methyl]urea
CID 47133130
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea (CID 108899456) is 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea is O=C(NCc1ccc(Br)cc1)Nc1c(F)cccc1F.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is AOFKTUBNGDFYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O/c15-10-6-4-9(5-7-10)8-18-14(20)19-13-11(16)2-1-3-12(13)17/h1-7H,8H2,(H2,18,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea?
1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 341.16 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 108899456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).