1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea

C18H15BrF6N2O — CID 123500669

IUPAC1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCC(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C18H15BrF6N2O/c1-10(17(20,21)22)26-16(28)27-15(13-4-2-3-5-14(13)19)11-6-8-12(9-7-11)18(23,24)25/h2-10,15H,1H3,(H2,26,27,28)
InChIKeyHUCUTOJVDONHQM-UHFFFAOYSA-N
MW469.22 g/mol
LogP5.81
Rot. Bonds4

About 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea

1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea (PubChem CID 123500669) has the molecular formula C18H15BrF6N2O and a molecular weight of 469.22 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
PubChem CID123500669
Molecular FormulaC18H15BrF6N2O
Molecular Weight469.22 g/mol
Exact Mass468.03
IUPAC Name1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCC(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C18H15BrF6N2O/c1-10(17(20,21)22)26-16(28)27-15(13-4-2-3-5-14(13)19)11-6-8-12(9-7-11)18(23,24)25/h2-10,15H,1H3,(H2,26,27,28)
InChIKeyHUCUTOJVDONHQM-UHFFFAOYSA-N
XLogP5.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.22
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The IUPAC name of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea (CID 123500669) is 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea.
What is the SMILES notation for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The canonical SMILES for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea is CC(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ccccc1Br)C(F)(F)F.
What is the InChIKey of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The InChIKey is HUCUTOJVDONHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF6N2O/c1-10(17(20,21)22)26-16(28)27-15(13-4-2-3-5-14(13)19)11-6-8-12(9-7-11)18(23,24)25/h2-10,15H,1H3,(H2,26,27,28).
What are the key properties of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea has a molecular weight of 469.22 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea is sourced from PubChem (CID 123500669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).