1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea

C17H26BrFN2O — CID 169074986

IUPAC1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea
SMILESCC(C)(C)CCNC(=O)Nc1cc(C(C)(C)C)c(Br)cc1F
InChIInChI=1S/C17H26BrFN2O/c1-16(2,3)7-8-20-15(22)21-14-9-11(17(4,5)6)12(18)10-13(14)19/h9-10H,7-8H2,1-6H3,(H2,20,21,22)
InChIKeyUCMWIAZVJFBYNB-UHFFFAOYSA-N
MW373.31 g/mol
LogP5.44
Rot. Bonds3

About 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea

1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea (PubChem CID 169074986) has the molecular formula C17H26BrFN2O and a molecular weight of 373.31 g/mol. Its IUPAC name is 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea
PubChem CID169074986
Molecular FormulaC17H26BrFN2O
Molecular Weight373.31 g/mol
Exact Mass372.12
IUPAC Name1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea
SMILESCC(C)(C)CCNC(=O)Nc1cc(C(C)(C)C)c(Br)cc1F
InChIInChI=1S/C17H26BrFN2O/c1-16(2,3)7-8-20-15(22)21-14-9-11(17(4,5)6)12(18)10-13(14)19/h9-10H,7-8H2,1-6H3,(H2,20,21,22)
InChIKeyUCMWIAZVJFBYNB-UHFFFAOYSA-N
XLogP5.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71735421
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
CID 71730950
2-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-4,4-dimethylpentanamide
CID 107611587
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
N-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-chloroacetamide
CID 107614820
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea?
The IUPAC name of 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea (CID 169074986) is 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea?
The canonical SMILES for 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea is CC(C)(C)CCNC(=O)Nc1cc(C(C)(C)C)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea?
The InChIKey is UCMWIAZVJFBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2O/c1-16(2,3)7-8-20-15(22)21-14-9-11(17(4,5)6)12(18)10-13(14)19/h9-10H,7-8H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea?
1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea has a molecular weight of 373.31 g/mol, XLogP of 5.44, 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-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 169074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).