[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate

C22H18F4O3 — CID 139856461

IUPAC[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C22H18F4O3/c1-2-3-14-4-6-15(7-5-14)21(27)29-17-9-10-18-16(12-17)8-11-19(20(18)23)28-13-22(24,25)26/h4-12H,2-3,13H2,1H3
InChIKeyGWCJISYAJSDGHO-UHFFFAOYSA-N
MW406.38 g/mol
LogP6.09
Rot. Bonds6

About [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate

[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate (PubChem CID 139856461) has the molecular formula C22H18F4O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
PubChem CID139856461
Molecular FormulaC22H18F4O3
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C22H18F4O3/c1-2-3-14-4-6-15(7-5-14)21(27)29-17-9-10-18-16(12-17)8-11-19(20(18)23)28-13-22(24,25)26/h4-12H,2-3,13H2,1H3
InChIKeyGWCJISYAJSDGHO-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
CID 139855369
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
1-fluoro-6-[2-(4-propylphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872367
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
6-[2,6-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855641

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate?
The IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate (CID 139856461) is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate.
What is the SMILES notation for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate?
The canonical SMILES for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1.
What is the InChIKey of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate?
The InChIKey is GWCJISYAJSDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O3/c1-2-3-14-4-6-15(7-5-14)21(27)29-17-9-10-18-16(12-17)8-11-19(20(18)23)28-13-22(24,25)26/h4-12H,2-3,13H2,1H3.
What are the key properties of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate?
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate has a molecular weight of 406.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate is sourced from PubChem (CID 139856461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).