1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea

C18H17BrF2N2O2 — CID 178016756

IUPAC1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea
SMILESC=C(C)C(F)(F)c1cc(NC(=O)Nc2ccccc2OC)ccc1Br
InChIInChI=1S/C18H17BrF2N2O2/c1-11(2)18(20,21)13-10-12(8-9-14(13)19)22-17(24)23-15-6-4-5-7-16(15)25-3/h4-10H,1H2,2-3H3,(H2,22,23,24)
InChIKeyFCBMRRXUKNJEHG-UHFFFAOYSA-N
MW411.25 g/mol
LogP5.77
Rot. Bonds5

About 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea

1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 178016756) has the molecular formula C18H17BrF2N2O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea
PubChem CID178016756
Molecular FormulaC18H17BrF2N2O2
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Name1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea
SMILESC=C(C)C(F)(F)c1cc(NC(=O)Nc2ccccc2OC)ccc1Br
InChIInChI=1S/C18H17BrF2N2O2/c1-11(2)18(20,21)13-10-12(8-9-14(13)19)22-17(24)23-15-6-4-5-7-16(15)25-3/h4-10H,1H2,2-3H3,(H2,22,23,24)
InChIKeyFCBMRRXUKNJEHG-UHFFFAOYSA-N
XLogP5.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea (CID 178016756) is 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea is C=C(C)C(F)(F)c1cc(NC(=O)Nc2ccccc2OC)ccc1Br.
What is the InChIKey of 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is FCBMRRXUKNJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2/c1-11(2)18(20,21)13-10-12(8-9-14(13)19)22-17(24)23-15-6-4-5-7-16(15)25-3/h4-10H,1H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea?
1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 411.25 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 178016756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).