1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea

C14H18BrFN2O2 — CID 47328093

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(NCc1cc(F)ccc1Br)NC1CCC(O)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-13-6-1-10(16)7-9(13)8-17-14(20)18-11-2-4-12(19)5-3-11/h1,6-7,11-12,19H,2-5,8H2,(H2,17,18,20)
InChIKeyLWFUCGQVQMXOGE-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.69
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea

1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 47328093) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID47328093
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(NCc1cc(F)ccc1Br)NC1CCC(O)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-13-6-1-10(16)7-9(13)8-17-14(20)18-11-2-4-12(19)5-3-11/h1,6-7,11-12,19H,2-5,8H2,(H2,17,18,20)
InChIKeyLWFUCGQVQMXOGE-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea (CID 47328093) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea is O=C(NCc1cc(F)ccc1Br)NC1CCC(O)CC1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is LWFUCGQVQMXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-13-6-1-10(16)7-9(13)8-17-14(20)18-11-2-4-12(19)5-3-11/h1,6-7,11-12,19H,2-5,8H2,(H2,17,18,20).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea?
1-[(2-bromo-5-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 345.21 g/mol, XLogP of 2.69, 3 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-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 47328093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).