1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C18H18F3N3O — CID 118903443

IUPAC1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)24-17(25)23-15-5-1-12(2-6-15)9-13-10-22-11-13/h1-8,13,22H,9-11H2,(H2,23,24,25)
InChIKeyJIRBRBDYBPHBLK-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.11
Rot. Bonds4

About 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118903443) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118903443
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)24-17(25)23-15-5-1-12(2-6-15)9-13-10-22-11-13/h1-8,13,22H,9-11H2,(H2,23,24,25)
InChIKeyJIRBRBDYBPHBLK-UHFFFAOYSA-N
XLogP4.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118903443) is 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JIRBRBDYBPHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)24-17(25)23-15-5-1-12(2-6-15)9-13-10-22-11-13/h1-8,13,22H,9-11H2,(H2,23,24,25).
What are the key properties of 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 349.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-ylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118903443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).