1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea

C9H7BrF4N2O — CID 116654301

IUPAC1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H7BrF4N2O/c10-5-1-2-6(11)7(3-5)16-8(17)15-4-9(12,13)14/h1-3H,4H2,(H2,15,16,17)
InChIKeyIGQUWXHYQSALRA-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.27
Rot. Bonds2

About 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116654301) has the molecular formula C9H7BrF4N2O and a molecular weight of 315.06 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116654301
Molecular FormulaC9H7BrF4N2O
Molecular Weight315.06 g/mol
Exact Mass313.97
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H7BrF4N2O/c10-5-1-2-6(11)7(3-5)16-8(17)15-4-9(12,13)14/h1-3H,4H2,(H2,15,16,17)
InChIKeyIGQUWXHYQSALRA-UHFFFAOYSA-N
XLogP3.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
1-(6-bromonaphthalen-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115701817
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
2-(4-bromo-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688294
1-(5-bromo-2-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111474795
1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430757
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 116654301) is 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IGQUWXHYQSALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4N2O/c10-5-1-2-6(11)7(3-5)16-8(17)15-4-9(12,13)14/h1-3H,4H2,(H2,15,16,17).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 315.06 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116654301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).