1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H20F4N2O3 — CID 25093351

IUPAC1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N2O3/c21-13-1-7-16(8-2-13)28-17-9-3-14(4-10-17)25-19(27)26-15-5-11-18(12-6-15)29-20(22,23)24/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H2,25,26,27)
InChIKeyGRVHWWSPQFJFDX-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.24
Rot. Bonds5

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

1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25093351) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25093351
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N2O3/c21-13-1-7-16(8-2-13)28-17-9-3-14(4-10-17)25-19(27)26-15-5-11-18(12-6-15)29-20(22,23)24/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H2,25,26,27)
InChIKeyGRVHWWSPQFJFDX-UHFFFAOYSA-N
XLogP5.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 25093351) is 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GRVHWWSPQFJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c21-13-1-7-16(8-2-13)28-17-9-3-14(4-10-17)25-19(27)26-15-5-11-18(12-6-15)29-20(22,23)24/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H2,25,26,27).
What are the key properties of 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 412.38 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25093351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).