1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea

C10H9BrF4N2O — CID 99824470

IUPAC1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCc1c(F)cc(Br)cc1F)NCC(F)F
InChIInChI=1S/C10H9BrF4N2O/c11-5-1-7(12)6(8(13)2-5)3-16-10(18)17-4-9(14)15/h1-2,9H,3-4H2,(H2,16,17,18)
InChIKeyIPHHBXDYDLKIKB-UHFFFAOYSA-N
MW329.09 g/mol
LogP2.79
Rot. Bonds4

About 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea

1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea (PubChem CID 99824470) has the molecular formula C10H9BrF4N2O and a molecular weight of 329.09 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea
PubChem CID99824470
Molecular FormulaC10H9BrF4N2O
Molecular Weight329.09 g/mol
Exact Mass327.98
IUPAC Name1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCc1c(F)cc(Br)cc1F)NCC(F)F
InChIInChI=1S/C10H9BrF4N2O/c11-5-1-7(12)6(8(13)2-5)3-16-10(18)17-4-9(14)15/h1-2,9H,3-4H2,(H2,16,17,18)
InChIKeyIPHHBXDYDLKIKB-UHFFFAOYSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea (CID 99824470) is 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea is O=C(NCc1c(F)cc(Br)cc1F)NCC(F)F.
What is the InChIKey of 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea?
The InChIKey is IPHHBXDYDLKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4N2O/c11-5-1-7(12)6(8(13)2-5)3-16-10(18)17-4-9(14)15/h1-2,9H,3-4H2,(H2,16,17,18).
What are the key properties of 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea?
1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 329.09 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 99824470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).