1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea

C17H19F3N2O2 — CID 75426474

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea
SMILESO=C(NC1CC2CCC1O2)NC1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)12-4-2-1-3-10(12)11-8-13(11)21-16(23)22-14-7-9-5-6-15(14)24-9/h1-4,9,11,13-15H,5-8H2,(H2,21,22,23)
InChIKeyMVUWEJXTEJFYMC-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.18
Rot. Bonds3

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea (PubChem CID 75426474) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea
PubChem CID75426474
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea
SMILESO=C(NC1CC2CCC1O2)NC1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)12-4-2-1-3-10(12)11-8-13(11)21-16(23)22-14-7-9-5-6-15(14)24-9/h1-4,9,11,13-15H,5-8H2,(H2,21,22,23)
InChIKeyMVUWEJXTEJFYMC-UHFFFAOYSA-N
XLogP3.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea (CID 75426474) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea is O=C(NC1CC2CCC1O2)NC1CC1c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea?
The InChIKey is MVUWEJXTEJFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)12-4-2-1-3-10(12)11-8-13(11)21-16(23)22-14-7-9-5-6-15(14)24-9/h1-4,9,11,13-15H,5-8H2,(H2,21,22,23).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea has a molecular weight of 340.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]urea is sourced from PubChem (CID 75426474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).