1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea

C18H13F3N2O2 — CID 54581568

IUPAC1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-5-1-2-6-16(14)23-17(25)22-15-7-3-4-11-8-9-12(24)10-13(11)15/h1-10,24H,(H2,22,23,25)
InChIKeyJEIXXLGXDSVBFJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP5.21
Rot. Bonds2

About 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 54581568) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID54581568
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-5-1-2-6-16(14)23-17(25)22-15-7-3-4-11-8-9-12(24)10-13(11)15/h1-10,24H,(H2,22,23,25)
InChIKeyJEIXXLGXDSVBFJ-UHFFFAOYSA-N
XLogP5.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 54581568) is 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccc(O)cc12.
What is the InChIKey of 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JEIXXLGXDSVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-5-1-2-6-16(14)23-17(25)22-15-7-3-4-11-8-9-12(24)10-13(11)15/h1-10,24H,(H2,22,23,25).
What are the key properties of 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 346.31 g/mol, XLogP of 5.21, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxynaphthalen-1-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54581568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).