6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene

C20H13F7O2 — CID 139856090

IUPAC6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene
SMILESCCOc1ccc(C(F)(F)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F7O2/c1-2-28-12-5-8-15(17(21)10-12)20(26,27)29-13-4-6-14-11(9-13)3-7-16(18(14)22)19(23,24)25/h3-10H,2H2,1H3
InChIKeyBXTUDZXRIHPMNH-UHFFFAOYSA-N
MW418.31 g/mol
LogP6.66
Rot. Bonds5

About 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene

6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene (PubChem CID 139856090) has the molecular formula C20H13F7O2 and a molecular weight of 418.31 g/mol. Its IUPAC name is 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene
PubChem CID139856090
Molecular FormulaC20H13F7O2
Molecular Weight418.31 g/mol
Exact Mass418.08
IUPAC Name6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene
SMILESCCOc1ccc(C(F)(F)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F7O2/c1-2-28-12-5-8-15(17(21)10-12)20(26,27)29-13-4-6-14-11(9-13)3-7-16(18(14)22)19(23,24)25/h3-10H,2H2,1H3
InChIKeyBXTUDZXRIHPMNH-UHFFFAOYSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene (CID 139856090) is 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene is CCOc1ccc(C(F)(F)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1.
What is the InChIKey of 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is BXTUDZXRIHPMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7O2/c1-2-28-12-5-8-15(17(21)10-12)20(26,27)29-13-4-6-14-11(9-13)3-7-16(18(14)22)19(23,24)25/h3-10H,2H2,1H3.
What are the key properties of 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene?
6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 418.31 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-1-fluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 139856090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).