1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C17H21F3N2O — CID 2954093

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(C(F)(F)F)c1)C1CC2CCC1C2
InChIInChI=1S/C17H21F3N2O/c1-10(15-8-11-5-6-12(15)7-11)21-16(23)22-14-4-2-3-13(9-14)17(18,19)20/h2-4,9-12,15H,5-8H2,1H3,(H2,21,22,23)
InChIKeyBAQRJTWSAPHMNM-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.65
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2954093) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2954093
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(C(F)(F)F)c1)C1CC2CCC1C2
InChIInChI=1S/C17H21F3N2O/c1-10(15-8-11-5-6-12(15)7-11)21-16(23)22-14-4-2-3-13(9-14)17(18,19)20/h2-4,9-12,15H,5-8H2,1H3,(H2,21,22,23)
InChIKeyBAQRJTWSAPHMNM-UHFFFAOYSA-N
XLogP4.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2954093) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(NC(=O)Nc1cccc(C(F)(F)F)c1)C1CC2CCC1C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BAQRJTWSAPHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-10(15-8-11-5-6-12(15)7-11)21-16(23)22-14-4-2-3-13(9-14)17(18,19)20/h2-4,9-12,15H,5-8H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 326.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2954093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).