1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea

C13H16BrFN2O3 — CID 75477854

IUPAC1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCC1(CCNC(=O)Nc2ccc(F)c(Br)c2)OCCO1
InChIInChI=1S/C13H16BrFN2O3/c1-13(19-6-7-20-13)4-5-16-12(18)17-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H2,16,17,18)
InChIKeyHRDJADQIIKDBIB-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.86
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea

1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (PubChem CID 75477854) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
PubChem CID75477854
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCC1(CCNC(=O)Nc2ccc(F)c(Br)c2)OCCO1
InChIInChI=1S/C13H16BrFN2O3/c1-13(19-6-7-20-13)4-5-16-12(18)17-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H2,16,17,18)
InChIKeyHRDJADQIIKDBIB-UHFFFAOYSA-N
XLogP2.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 110359308
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 104780141
1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 75432221
1-(4-amino-3-bromophenyl)-3-propylurea
CID 82861515
N-(3-bromo-4-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 104776270
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (CID 75477854) is 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is CC1(CCNC(=O)Nc2ccc(F)c(Br)c2)OCCO1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The InChIKey is HRDJADQIIKDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-13(19-6-7-20-13)4-5-16-12(18)17-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea has a molecular weight of 347.18 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is sourced from PubChem (CID 75477854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).