1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea

C14H18BrFN2O2 — CID 111476022

IUPAC1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESO=C(NCC1CCCC(O)C1)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O2/c15-10-5-11(16)7-12(6-10)18-14(20)17-8-9-2-1-3-13(19)4-9/h5-7,9,13,19H,1-4,8H2,(H2,17,18,20)
InChIKeyFTHYLTXTLBYRMA-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea

1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea (PubChem CID 111476022) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
PubChem CID111476022
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESO=C(NCC1CCCC(O)C1)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O2/c15-10-5-11(16)7-12(6-10)18-14(20)17-8-9-2-1-3-13(19)4-9/h5-7,9,13,19H,1-4,8H2,(H2,17,18,20)
InChIKeyFTHYLTXTLBYRMA-UHFFFAOYSA-N
XLogP3.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 10122790
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-(5-fluoro-2-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472992
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
1-(2-fluoro-5-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473171
1-(2,3-difluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474346
1-[4-(dimethylamino)-3-methylphenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473697
N-(3-bromo-5-fluorophenyl)cyclobutanecarboxamide
CID 124505704
3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
CID 131072578
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea (CID 111476022) is 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea is O=C(NCC1CCCC(O)C1)Nc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The InChIKey is FTHYLTXTLBYRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-10-5-11(16)7-12(6-10)18-14(20)17-8-9-2-1-3-13(19)4-9/h5-7,9,13,19H,1-4,8H2,(H2,17,18,20).
What are the key properties of 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea has a molecular weight of 345.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111476022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).