1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea

C14H16F2N2O — CID 169150589

IUPAC1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(F)c1
InChIInChI=1S/C14H16F2N2O/c1-9(10-3-2-4-11(15)5-10)17-12(19)18-14-6-13(16,7-14)8-14/h2-5,9H,6-8H2,1H3,(H2,17,18,19)/t9-,13?,14?/m0/s1
InChIKeyNZRATFBEYMVCEL-SQNUNTJVSA-N
MW266.29 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea

1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea (PubChem CID 169150589) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea
PubChem CID169150589
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(F)c1
InChIInChI=1S/C14H16F2N2O/c1-9(10-3-2-4-11(15)5-10)17-12(19)18-14-6-13(16,7-14)8-14/h2-5,9H,6-8H2,1H3,(H2,17,18,19)/t9-,13?,14?/m0/s1
InChIKeyNZRATFBEYMVCEL-SQNUNTJVSA-N
XLogP2.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea (CID 169150589) is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea is C[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea?
The InChIKey is NZRATFBEYMVCEL-SQNUNTJVSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-9(10-3-2-4-11(15)5-10)17-12(19)18-14-6-13(16,7-14)8-14/h2-5,9H,6-8H2,1H3,(H2,17,18,19)/t9-,13?,14?/m0/s1.
What are the key properties of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea?
1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea has a molecular weight of 266.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(1S)-1-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 169150589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).