1-(2-bromo-4,6-difluorophenyl)-3-butylurea

C11H13BrF2N2O — CID 113218580

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H13BrF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17)
InChIKeyOZKFVBUUFLAZCA-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.65
Rot. Bonds4

About 1-(2-bromo-4,6-difluorophenyl)-3-butylurea

1-(2-bromo-4,6-difluorophenyl)-3-butylurea (PubChem CID 113218580) has the molecular formula C11H13BrF2N2O and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-butylurea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-butylurea
PubChem CID113218580
Molecular FormulaC11H13BrF2N2O
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H13BrF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17)
InChIKeyOZKFVBUUFLAZCA-UHFFFAOYSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
2-[2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79464283
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
2-amino-N-(2-bromo-4,6-difluorophenyl)-2-ethylbutanamide
CID 79809416
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
N-(2-bromo-4,6-difluorophenyl)-3-(tert-butylamino)propanamide
CID 54928578
2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
N-(2-bromo-4,6-difluorophenyl)-2,2,2-trifluoroacetamide
CID 17068588

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-butylurea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-butylurea (CID 113218580) is 1-(2-bromo-4,6-difluorophenyl)-3-butylurea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-butylurea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-butylurea is CCCCNC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-butylurea?
The InChIKey is OZKFVBUUFLAZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-butylurea?
1-(2-bromo-4,6-difluorophenyl)-3-butylurea has a molecular weight of 307.14 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-butylurea is sourced from PubChem (CID 113218580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).