1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea

C19H13F5N2O2 — CID 4919473

IUPAC1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1c(F)c(F)c(F)c(F)c1F)Nc1cccc2ccccc12
InChIInChI=1S/C19H13F5N2O2/c20-13-14(21)16(23)18(17(24)15(13)22)28-9-8-25-19(27)26-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H2,25,26,27)
InChIKeyANKOVPUACIWSDJ-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.74
Rot. Bonds5

About 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea

1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea (PubChem CID 4919473) has the molecular formula C19H13F5N2O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea
PubChem CID4919473
Molecular FormulaC19H13F5N2O2
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1c(F)c(F)c(F)c(F)c1F)Nc1cccc2ccccc12
InChIInChI=1S/C19H13F5N2O2/c20-13-14(21)16(23)18(17(24)15(13)22)28-9-8-25-19(27)26-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H2,25,26,27)
InChIKeyANKOVPUACIWSDJ-UHFFFAOYSA-N
XLogP4.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 108895153
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CID 52666869
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CID 598105
1-[2-[(R)-methylsulfinyl]ethyl]-3-naphthalen-1-ylurea
CID 51686352
1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea?
The IUPAC name of 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea (CID 4919473) is 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea?
The canonical SMILES for 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea is O=C(NCCOc1c(F)c(F)c(F)c(F)c1F)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea?
The InChIKey is ANKOVPUACIWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O2/c20-13-14(21)16(23)18(17(24)15(13)22)28-9-8-25-19(27)26-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H2,25,26,27).
What are the key properties of 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea?
1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea has a molecular weight of 396.32 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea is sourced from PubChem (CID 4919473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).