(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate

C19H16F6O3 — CID 123631065

IUPAC(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
SMILESO=C(CCCCCCOc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F6O3/c20-13-7-11(8-14(21)18(13)24)27-6-4-2-1-3-5-17(26)28-12-9-15(22)19(25)16(23)10-12/h7-10H,1-6H2
InChIKeyWWCZNYKQGJXNQS-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.46
Rot. Bonds9

About (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate

(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate (PubChem CID 123631065) has the molecular formula C19H16F6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
PubChem CID123631065
Molecular FormulaC19H16F6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
SMILESO=C(CCCCCCOc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F6O3/c20-13-7-11(8-14(21)18(13)24)27-6-4-2-1-3-5-17(26)28-12-9-15(22)19(25)16(23)10-12/h7-10H,1-6H2
InChIKeyWWCZNYKQGJXNQS-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268
(3,5-difluorophenyl) 6-bromohexanoate
CID 549761
phenyl 5-phenoxypentanoate
CID 54534861
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate
CID 155899419
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate?
The IUPAC name of (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate (CID 123631065) is (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate is O=C(CCCCCCOc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate?
The InChIKey is WWCZNYKQGJXNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3/c20-13-7-11(8-14(21)18(13)24)27-6-4-2-1-3-5-17(26)28-12-9-15(22)19(25)16(23)10-12/h7-10H,1-6H2.
What are the key properties of (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate?
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate has a molecular weight of 406.32 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate is sourced from PubChem (CID 123631065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).