1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea

C16H17BrF3N3O2 — CID 78875044

IUPAC1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(Cc1ccc(Br)o1)C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C16H17BrF3N3O2/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)23(3)9-11-5-7-14(17)25-11/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyPOONIYNLDSBNKZ-UHFFFAOYSA-N
MW420.23 g/mol
LogP4.79
Rot. Bonds4

About 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea

1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 78875044) has the molecular formula C16H17BrF3N3O2 and a molecular weight of 420.23 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID78875044
Molecular FormulaC16H17BrF3N3O2
Molecular Weight420.23 g/mol
Exact Mass419.05
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(Cc1ccc(Br)o1)C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C16H17BrF3N3O2/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)23(3)9-11-5-7-14(17)25-11/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyPOONIYNLDSBNKZ-UHFFFAOYSA-N
XLogP4.79
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea (CID 78875044) is 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea is CN(Cc1ccc(Br)o1)C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is POONIYNLDSBNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O2/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)23(3)9-11-5-7-14(17)25-11/h4-8H,9H2,1-3H3,(H,21,24).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea?
1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 420.23 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 78875044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).