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

C14H14BrF3N2O — CID 169150640

IUPAC1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(NCc1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C14H14BrF3N2O/c15-10-3-1-2-9(4-10)5-19-11(21)20-13-6-12(7-13,8-13)14(16,17)18/h1-4H,5-8H2,(H2,19,20,21)
InChIKeyIOGBVUXPTGGLAJ-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.73
Rot. Bonds3

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

1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 169150640) has the molecular formula C14H14BrF3N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID169150640
Molecular FormulaC14H14BrF3N2O
Molecular Weight363.18 g/mol
Exact Mass362.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(NCc1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C14H14BrF3N2O/c15-10-3-1-2-9(4-10)5-19-11(21)20-13-6-12(7-13,8-13)14(16,17)18/h1-4H,5-8H2,(H2,19,20,21)
InChIKeyIOGBVUXPTGGLAJ-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

US20250002452, Example 7
CID 162524342
US20250002452, Example 20
CID 162524361
US20250002452, Example 31
CID 162524405
US20250002452, Example 22
CID 162524406
US20250002452, Example 19
CID 169150534
US20250002452, Example 16
CID 169150549
US20250002452, Example 45
CID 169150560
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
3-[(2-Bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
CID 56825712
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2,2-difluoroethyl)urea
CID 99824470
1-[(2-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119142
1-[(3-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119143

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 169150640) is 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is O=C(NCc1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is IOGBVUXPTGGLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O/c15-10-3-1-2-9(4-10)5-19-11(21)20-13-6-12(7-13,8-13)14(16,17)18/h1-4H,5-8H2,(H2,19,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 363.18 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 169150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).