1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C14H20BrFN2O2 — CID 111338194

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-6-10(16)4-5-11(9)15/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyJVCBBECPOLNEQZ-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.79
Rot. Bonds4

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338194) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338194
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-6-10(16)4-5-11(9)15/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyJVCBBECPOLNEQZ-UHFFFAOYSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.79
H-Bond Donors ≤ 53
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-[(2S)-2-methoxypropyl]urea
CID 99830556
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338177
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid
CID 43101313
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866772

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338194) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CC(C)(C)C(O)CNC(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is JVCBBECPOLNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-6-10(16)4-5-11(9)15/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 347.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).