1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea

C12H16BrFN2O2 — CID 99830556

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
SMILESCO[C@@H](C)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFN2O2/c1-8(18-2)6-15-12(17)16-7-9-5-10(14)3-4-11(9)13/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyYWBLLCRZMVJHSV-QMMMGPOBSA-N
MW319.17 g/mol
LogP2.42
Rot. Bonds5

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea

1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea (PubChem CID 99830556) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
PubChem CID99830556
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
SMILESCO[C@@H](C)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFN2O2/c1-8(18-2)6-15-12(17)16-7-9-5-10(14)3-4-11(9)13/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyYWBLLCRZMVJHSV-QMMMGPOBSA-N
XLogP2.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338195
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
CID 131097698
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate
CID 103241970

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea (CID 99830556) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea is CO[C@@H](C)CNC(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea?
The InChIKey is YWBLLCRZMVJHSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-8(18-2)6-15-12(17)16-7-9-5-10(14)3-4-11(9)13/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea?
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea has a molecular weight of 319.17 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea is sourced from PubChem (CID 99830556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).