1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea

C14H20BrFN2O2 — CID 111505097

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-10(5-7-19)9-18-14(20)17-6-4-11-2-3-13(16)12(15)8-11/h2-3,8,10,19H,4-7,9H2,1H3,(H2,17,18,20)
InChIKeyYIJMIRZXQJCYSA-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.45
Rot. Bonds7

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111505097) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111505097
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-10(5-7-19)9-18-14(20)17-6-4-11-2-3-13(16)12(15)8-11/h2-3,8,10,19H,4-7,9H2,1H3,(H2,17,18,20)
InChIKeyYIJMIRZXQJCYSA-UHFFFAOYSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119742387
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505686
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
CID 56783360
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
3-[2-(3-bromo-4-fluorophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110900938
2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119742406
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 166211002
2-(4-chlorophenyl)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108567

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea (CID 111505097) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is YIJMIRZXQJCYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-10(5-7-19)9-18-14(20)17-6-4-11-2-3-13(16)12(15)8-11/h2-3,8,10,19H,4-7,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 347.23 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111505097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).