1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea

C15H13BrF2N2O — CID 51944481

IUPAC1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
SMILESC[C@@H](NC(=O)Nc1c(F)cccc1F)c1cccc(Br)c1
InChIInChI=1S/C15H13BrF2N2O/c1-9(10-4-2-5-11(16)8-10)19-15(21)20-14-12(17)6-3-7-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m1/s1
InChIKeyOUHHTFZTWPNKQI-SECBINFHSA-N
MW355.18 g/mol
LogP4.61
Rot. Bonds3

About 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea

1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea (PubChem CID 51944481) has the molecular formula C15H13BrF2N2O and a molecular weight of 355.18 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
PubChem CID51944481
Molecular FormulaC15H13BrF2N2O
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
SMILESC[C@@H](NC(=O)Nc1c(F)cccc1F)c1cccc(Br)c1
InChIInChI=1S/C15H13BrF2N2O/c1-9(10-4-2-5-11(16)8-10)19-15(21)20-14-12(17)6-3-7-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m1/s1
InChIKeyOUHHTFZTWPNKQI-SECBINFHSA-N
XLogP4.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea (CID 51944481) is 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea is C[C@@H](NC(=O)Nc1c(F)cccc1F)c1cccc(Br)c1.
What is the InChIKey of 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is OUHHTFZTWPNKQI-SECBINFHSA-N. The full InChI is InChI=1S/C15H13BrF2N2O/c1-9(10-4-2-5-11(16)8-10)19-15(21)20-14-12(17)6-3-7-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea?
1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 355.18 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 51944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).