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

C14H15F3N2O — CID 162524385

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)11-3-1-2-9(4-11)8-18-12(20)19-13-5-10(6-13)7-13/h1-4,10H,5-8H2,(H2,18,19,20)
InChIKeyBEFAYRVXNXJNQO-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.06
Rot. Bonds3

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

1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 162524385) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID162524385
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)11-3-1-2-9(4-11)8-18-12(20)19-13-5-10(6-13)7-13/h1-4,10H,5-8H2,(H2,18,19,20)
InChIKeyBEFAYRVXNXJNQO-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.06
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-Benzyl-N'-tert-butylurea
CID 306574
Urea, 1-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 98051
Urea, (2,6-difluorobenzyl)-
CID 205282
N-(sec-butyl)-N'-(2-fluorobenzyl)urea
CID 2949724
1-Ethyl-3-[(4-fluorophenyl)methyl]urea
CID 68217434
Urea, 1,1-dimethyl-3-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 3057110
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
CID 118753386
1,1,3-Trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 134795218
1-Benzyl-3-prop-2-enylurea
CID 17390252
m-Xylylharnstoff
CID 60776531
N-benzyl-N-(3-cyclohexen-1-ylmethyl)-N'-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]urea
CID 4118824

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 162524385) is 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NC12CC(C1)C2.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is BEFAYRVXNXJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)11-3-1-2-9(4-11)8-18-12(20)19-13-5-10(6-13)7-13/h1-4,10H,5-8H2,(H2,18,19,20).
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 284.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 162524385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).