1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea

C14H17BrFN3O — CID 84599663

IUPAC1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea
SMILESCC(C#N)CNC(=O)NC(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFN3O/c1-9(7-17)8-18-14(20)19-10(2)5-11-3-4-13(16)12(15)6-11/h3-4,6,9-10H,5,8H2,1-2H3,(H2,18,19,20)
InChIKeyOVCKFIBSNIBZHZ-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.98
Rot. Bonds5

About 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea

1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea (PubChem CID 84599663) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea
PubChem CID84599663
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea
SMILESCC(C#N)CNC(=O)NC(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFN3O/c1-9(7-17)8-18-14(20)19-10(2)5-11-3-4-13(16)12(15)6-11/h3-4,6,9-10H,5,8H2,1-2H3,(H2,18,19,20)
InChIKeyOVCKFIBSNIBZHZ-UHFFFAOYSA-N
XLogP2.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US20250002452, Example 16
CID 169150549
1-[1-(2-Bromophenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 16363199
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropanamide
CID 48667671
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea
CID 97078303
N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide
CID 129358196
4-(5-bromo-2-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 9970066
4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10110355
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
4-(5-bromo-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 22473454
1-[2-(2-Fluorophenyl)ethyl]-3-propan-2-ylurea
CID 23548570
1-[(3-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119143

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea (CID 84599663) is 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea is CC(C#N)CNC(=O)NC(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea?
The InChIKey is OVCKFIBSNIBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-9(7-17)8-18-14(20)19-10(2)5-11-3-4-13(16)12(15)6-11/h3-4,6,9-10H,5,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea?
1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea has a molecular weight of 342.21 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea is sourced from PubChem (CID 84599663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).