1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea

C12H16BrFN2O — CID 161143801

IUPAC1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
SMILESCc1cc(Br)c(F)cc1NC(=O)NCC(C)C
InChIInChI=1S/C12H16BrFN2O/c1-7(2)6-15-12(17)16-11-5-10(14)9(13)4-8(11)3/h4-5,7H,6H2,1-3H3,(H2,15,16,17)
InChIKeyUNUDNHMHXUWGGV-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea

1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea (PubChem CID 161143801) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
PubChem CID161143801
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
SMILESCc1cc(Br)c(F)cc1NC(=O)NCC(C)C
InChIInChI=1S/C12H16BrFN2O/c1-7(2)6-15-12(17)16-11-5-10(14)9(13)4-8(11)3/h4-5,7H,6H2,1-3H3,(H2,15,16,17)
InChIKeyUNUDNHMHXUWGGV-UHFFFAOYSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 119048778
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
1-(5-acetyl-2-methylphenyl)-3-(2-methylpropyl)urea
CID 110612624
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
CID 119035065
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea (CID 161143801) is 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea is Cc1cc(Br)c(F)cc1NC(=O)NCC(C)C.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea?
The InChIKey is UNUDNHMHXUWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-7(2)6-15-12(17)16-11-5-10(14)9(13)4-8(11)3/h4-5,7H,6H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea?
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea has a molecular weight of 303.18 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 161143801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).