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

C15H14F6N2O — CID 162524342

IUPAC1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H14F6N2O/c16-14(17,18)10-3-1-2-9(4-10)5-22-11(24)23-13-6-12(7-13,8-13)15(19,20)21/h1-4H,5-8H2,(H2,22,23,24)
InChIKeyMVGXHJOHMJFUON-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.99
Rot. Bonds3

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

1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 162524342) has the molecular formula C15H14F6N2O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID162524342
Molecular FormulaC15H14F6N2O
Molecular Weight352.28 g/mol
Exact Mass352.10
IUPAC Name1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H14F6N2O/c16-14(17,18)10-3-1-2-9(4-10)5-22-11(24)23-13-6-12(7-13,8-13)15(19,20)21/h1-4H,5-8H2,(H2,22,23,24)
InChIKeyMVGXHJOHMJFUON-UHFFFAOYSA-N
XLogP3.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 162524342) is 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)-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)F)(C1)C2.
What is the InChIKey of 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MVGXHJOHMJFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O/c16-14(17,18)10-3-1-2-9(4-10)5-22-11(24)23-13-6-12(7-13,8-13)15(19,20)21/h1-4H,5-8H2,(H2,22,23,24).
What are the key properties of 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 352.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 162524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).