1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea

C12H14BrFN2O2 — CID 47194342

IUPAC1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17)
InChIKeyYSFDBHLWQJWXCF-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea

1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 47194342) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
PubChem CID47194342
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17)
InChIKeyYSFDBHLWQJWXCF-UHFFFAOYSA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95974856
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
1-(2-iodophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47193009
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N-[2-fluoro-4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 95775799

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea (CID 47194342) is 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is YSFDBHLWQJWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea?
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 317.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 47194342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).