(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate

C24H26F4O4 — CID 57270655

IUPAC(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate
SMILESCCCCOC1(C(F)Oc2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CCCCC1
InChIInChI=1S/C24H26F4O4/c1-2-3-13-30-24(11-7-4-8-12-24)23(28)32-20-10-6-5-9-17(20)22(29)31-16-14-18(25)21(27)19(26)15-16/h5-6,9-10,14-15,23H,2-4,7-8,11-13H2,1H3
InChIKeyKCRVSUMIRXFXCV-UHFFFAOYSA-N
MW454.46 g/mol
LogP6.52
Rot. Bonds9

About (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate

(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate (PubChem CID 57270655) has the molecular formula C24H26F4O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate
PubChem CID57270655
Molecular FormulaC24H26F4O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate
SMILESCCCCOC1(C(F)Oc2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CCCCC1
InChIInChI=1S/C24H26F4O4/c1-2-3-13-30-24(11-7-4-8-12-24)23(28)32-20-10-6-5-9-17(20)22(29)31-16-14-18(25)21(27)19(26)15-16/h5-6,9-10,14-15,23H,2-4,7-8,11-13H2,1H3
InChIKeyKCRVSUMIRXFXCV-UHFFFAOYSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate (CID 57270655) is (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate is CCCCOC1(C(F)Oc2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CCCCC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate?
The InChIKey is KCRVSUMIRXFXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4O4/c1-2-3-13-30-24(11-7-4-8-12-24)23(28)32-20-10-6-5-9-17(20)22(29)31-16-14-18(25)21(27)19(26)15-16/h5-6,9-10,14-15,23H,2-4,7-8,11-13H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate?
(3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate has a molecular weight of 454.46 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-[(1-butoxycyclohexyl)-fluoromethoxy]benzoate is sourced from PubChem (CID 57270655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).