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

C14H20BrFN2O2 — CID 111338195

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-3-9(2)13(19)8-18-14(20)17-7-10-6-11(16)4-5-12(10)15/h4-6,9,13,19H,3,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyPBJIUZJQPZCAKO-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.79
Rot. Bonds6

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

1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (PubChem CID 111338195) 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-methylpentyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
PubChem CID111338195
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-3-9(2)13(19)8-18-14(20)17-7-10-6-11(16)4-5-12(10)15/h4-6,9,13,19H,3,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyPBJIUZJQPZCAKO-UHFFFAOYSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
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-[(2S)-2-methoxypropyl]urea
CID 99830556
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338565
(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-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (CID 111338195) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is CCC(C)C(O)CNC(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The InChIKey is PBJIUZJQPZCAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-3-9(2)13(19)8-18-14(20)17-7-10-6-11(16)4-5-12(10)15/h4-6,9,13,19H,3,7-8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea has a molecular weight of 347.23 g/mol, XLogP of 2.79, 6 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-methylpentyl)urea is sourced from PubChem (CID 111338195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).