3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea

C14H18BrFN2O2 — CID 71879456

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCN(CC1CCCO1)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O2/c1-18(9-13-3-2-4-20-13)14(19)17-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyDCOLMTCAUFATKK-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.91
Rot. Bonds4

About 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea

3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 71879456) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
PubChem CID71879456
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCN(CC1CCCO1)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O2/c1-18(9-13-3-2-4-20-13)14(19)17-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyDCOLMTCAUFATKK-UHFFFAOYSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 72137157
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
CID 97244626
1-[(4-Fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 3696388
1-[1-(4-Fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 17182391
1-[(4-fluorophenyl)methyl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 33657339
1-[(4-fluorophenyl)methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 33657341
1-[(4-fluorophenyl)methyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 33657344
1-[(4-fluorophenyl)methyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 33657347
1-[(4-Fluorophenyl)methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 42954721
1-[(3-Fluorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 43061467

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea (CID 71879456) is 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea is CN(CC1CCCO1)C(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
The InChIKey is DCOLMTCAUFATKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-18(9-13-3-2-4-20-13)14(19)17-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H,17,19).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 345.21 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 71879456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).