1-(4-bromo-2,3-difluorophenyl)-3-ethylurea

C9H9BrF2N2O — CID 66687850

IUPAC1-(4-bromo-2,3-difluorophenyl)-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)c(F)c1F
InChIInChI=1S/C9H9BrF2N2O/c1-2-13-9(15)14-6-4-3-5(10)7(11)8(6)12/h3-4H,2H2,1H3,(H2,13,14,15)
InChIKeyPASIUAYWKAIJDQ-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea

1-(4-bromo-2,3-difluorophenyl)-3-ethylurea (PubChem CID 66687850) has the molecular formula C9H9BrF2N2O and a molecular weight of 279.08 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluorophenyl)-3-ethylurea
PubChem CID66687850
Molecular FormulaC9H9BrF2N2O
Molecular Weight279.08 g/mol
Exact Mass277.99
IUPAC Name1-(4-bromo-2,3-difluorophenyl)-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)c(F)c1F
InChIInChI=1S/C9H9BrF2N2O/c1-2-13-9(15)14-6-4-3-5(10)7(11)8(6)12/h3-4H,2H2,1H3,(H2,13,14,15)
InChIKeyPASIUAYWKAIJDQ-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
CID 170981067
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-[(2,3-difluorophenyl)carbamoylamino]-N-ethylacetamide
CID 86856275
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
N-(3-bromo-2-fluorophenyl)propanamide
CID 167203980
1-[2-(aminomethyl)-5-fluorophenyl]-3-ethylurea
CID 82508247
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
(4-bromo-3-fluoro-2-methoxyphenyl)carbamic acid
CID 146176434
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
CID 99840821

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea?
The IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea (CID 66687850) is 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea.
What is the SMILES notation for 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea?
The canonical SMILES for 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea is CCNC(=O)Nc1ccc(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea?
The InChIKey is PASIUAYWKAIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O/c1-2-13-9(15)14-6-4-3-5(10)7(11)8(6)12/h3-4H,2H2,1H3,(H2,13,14,15).
What are the key properties of 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea?
1-(4-bromo-2,3-difluorophenyl)-3-ethylurea has a molecular weight of 279.08 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-difluorophenyl)-3-ethylurea is sourced from PubChem (CID 66687850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).