6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

C23H25F3N2O2 — CID 22669095

IUPAC6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CCC(NCCCCc4c(F)cc(F)cc4F)CC3)cc2o1
InChIInChI=1S/C23H25F3N2O2/c24-16-12-19(25)18(20(26)13-16)3-1-2-10-27-17-7-4-14(5-8-17)15-6-9-21-22(11-15)30-23(29)28-21/h6,9,11-14,17,27H,1-5,7-8,10H2,(H,28,29)
InChIKeyWNRSIDWIXORFMG-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.18
Rot. Bonds7

About 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (PubChem CID 22669095) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
PubChem CID22669095
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CCC(NCCCCc4c(F)cc(F)cc4F)CC3)cc2o1
InChIInChI=1S/C23H25F3N2O2/c24-16-12-19(25)18(20(26)13-16)3-1-2-10-27-17-7-4-14(5-8-17)15-6-9-21-22(11-15)30-23(29)28-21/h6,9,11-14,17,27H,1-5,7-8,10H2,(H,28,29)
InChIKeyWNRSIDWIXORFMG-UHFFFAOYSA-N
XLogP5.18
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (CID 22669095) is 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3CCC(NCCCCc4c(F)cc(F)cc4F)CC3)cc2o1.
What is the InChIKey of 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WNRSIDWIXORFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c24-16-12-19(25)18(20(26)13-16)3-1-2-10-27-17-7-4-14(5-8-17)15-6-9-21-22(11-15)30-23(29)28-21/h6,9,11-14,17,27H,1-5,7-8,10H2,(H,28,29).
What are the key properties of 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 418.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 22669095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).