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

C14H16BrFN2O — CID 169150549

IUPAC1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESC[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(Br)c1
InChIInChI=1S/C14H16BrFN2O/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
InChIKeyFGSMLXOKXUOKDY-SQNUNTJVSA-N
MW327.20 g/mol
LogP3.45
Rot. Bonds3

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

1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (PubChem CID 169150549) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
PubChem CID169150549
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESC[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(Br)c1
InChIInChI=1S/C14H16BrFN2O/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
InChIKeyFGSMLXOKXUOKDY-SQNUNTJVSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea with MolForge

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Related Compounds

1-Benzyl-1-(3-bromobenzyl)-3-isopropylurea
CID 53322727
US20250002452, Example 24
CID 169150589
US20250002452, Example 17
CID 169150632
US20250002452, Example 36
CID 169150640
N-[(3-bromophenyl)(phenyl)methyl]urea
CID 2850260
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
1-[1-(2-Bromophenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 16363199
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
1-[1-(3-Bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea
CID 84599663
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
1-[1-(3-Bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea
CID 19780529
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 22473433

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (CID 169150549) is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is C[C@H](NC(=O)NC12CC(F)(C1)C2)c1cccc(Br)c1.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The InChIKey is FGSMLXOKXUOKDY-SQNUNTJVSA-N. The full InChI is InChI=1S/C14H16BrFN2O/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-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea has a molecular weight of 327.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is sourced from PubChem (CID 169150549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).