1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C15H15F5N2O — CID 162524406

IUPAC1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2
InChIInChI=1S/C15H15F5N2O/c16-11(17)13-6-14(7-13,8-13)22-12(23)21-5-9-2-1-3-10(4-9)15(18,19)20/h1-4,11H,5-8H2,(H2,21,22,23)
InChIKeyKSEYZHMSINAOBX-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.69
Rot. Bonds4

About 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 162524406) has the molecular formula C15H15F5N2O and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID162524406
Molecular FormulaC15H15F5N2O
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2
InChIInChI=1S/C15H15F5N2O/c16-11(17)13-6-14(7-13,8-13)22-12(23)21-5-9-2-1-3-10(4-9)15(18,19)20/h1-4,11H,5-8H2,(H2,21,22,23)
InChIKeyKSEYZHMSINAOBX-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 790168
N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 166924871
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
CID 118753386
US20250002452, Example 7
CID 162524342
US20250002452, Example 11
CID 162524348
US20250002452, Example 20
CID 162524361
US20250002452, Example 23
CID 162524385
US20250002452, Example 51
CID 162524390
US20250002452, Example 31
CID 162524405
US20250002452, Example 5
CID 169150528
US20250002452, Example 19
CID 169150534
US20250002452, Example 47
CID 169150540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 162524406) is 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2.
What is the InChIKey of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KSEYZHMSINAOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N2O/c16-11(17)13-6-14(7-13,8-13)22-12(23)21-5-9-2-1-3-10(4-9)15(18,19)20/h1-4,11H,5-8H2,(H2,21,22,23).
What are the key properties of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 334.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 162524406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).