1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea

C21H31FN2O2 — CID 59168700

IUPAC1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCCCCCC1)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O2/c22-16-8-12-19(13-9-16)26-20-14-10-18(11-15-20)24-21(25)23-17-6-4-2-1-3-5-7-17/h8-9,12-13,17-18,20H,1-7,10-11,14-15H2,(H2,23,24,25)
InChIKeyNYHMAKHYRRGFOL-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.93
Rot. Bonds4

About 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea

1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea (PubChem CID 59168700) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea
PubChem CID59168700
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCCCCCC1)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O2/c22-16-8-12-19(13-9-16)26-20-14-10-18(11-15-20)24-21(25)23-17-6-4-2-1-3-5-7-17/h8-9,12-13,17-18,20H,1-7,10-11,14-15H2,(H2,23,24,25)
InChIKeyNYHMAKHYRRGFOL-UHFFFAOYSA-N
XLogP4.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The IUPAC name of 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea (CID 59168700) is 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea is O=C(NC1CCCCCCC1)NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
The InChIKey is NYHMAKHYRRGFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-16-8-12-19(13-9-16)26-20-14-10-18(11-15-20)24-21(25)23-17-6-4-2-1-3-5-7-17/h8-9,12-13,17-18,20H,1-7,10-11,14-15H2,(H2,23,24,25).
What are the key properties of 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea?
1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea has a molecular weight of 362.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[4-(4-fluorophenoxy)cyclohexyl]urea is sourced from PubChem (CID 59168700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).