1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea

C18H17ClF4N2O2 — CID 170149340

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea (PubChem CID 170149340) has the molecular formula C18H17ClF4N2O2 and a molecular weight of 404.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
• PubChem CID: 170149340
• Molecular Formula: C18H17ClF4N2O2
• Molecular Weight: 404.79 g/mol
• Exact Mass: 404.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
• SMILES: CC(C)(C)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C18H17ClF4N2O2/c1-17(2,3)27-15-7-5-11(9-14(15)20)25-16(26)24-10-4-6-13(19)12(8-10)18(21,22)23/h4-9H,1-3H3,(H2,24,25,26)
• InChIKey: MWBOSCIJNPPDAU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea (CID 170149340) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea is CC(C)(C)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1F.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea?

The InChIKey is MWBOSCIJNPPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2O2/c1-17(2,3)27-15-7-5-11(9-14(15)20)25-16(26)24-10-4-6-13(19)12(8-10)18(21,22)23/h4-9H,1-3H3,(H2,24,25,26).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea has a molecular weight of 404.79 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea is sourced from PubChem (CID 170149340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).