[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate

C29H16F6O4 — CID 164518658

IUPAC[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)C(F)(F)F)cc3)c3ccccc3-c3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C29H16F6O4/c30-28(31,32)25(36)38-19-13-9-17(10-14-19)27(18-11-15-20(16-12-18)39-26(37)29(33,34)35)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-16H
InChIKeyNISFVRCRCKQHDJ-UHFFFAOYSA-N
MW542.43 g/mol
LogP6.99
Rot. Bonds4

About [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate

[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 164518658) has the molecular formula C29H16F6O4 and a molecular weight of 542.43 g/mol. Its IUPAC name is [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID164518658
Molecular FormulaC29H16F6O4
Molecular Weight542.43 g/mol
Exact Mass542.10
IUPAC Name[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)C(F)(F)F)cc3)c3ccccc3-c3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C29H16F6O4/c30-28(31,32)25(36)38-19-13-9-17(10-14-19)27(18-11-15-20(16-12-18)39-26(37)29(33,34)35)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-16H
InChIKeyNISFVRCRCKQHDJ-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate (CID 164518658) is [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(C2(c3ccc(OC(=O)C(F)(F)F)cc3)c3ccccc3-c3ccccc32)cc1)C(F)(F)F.
What is the InChIKey of [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is NISFVRCRCKQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6O4/c30-28(31,32)25(36)38-19-13-9-17(10-14-19)27(18-11-15-20(16-12-18)39-26(37)29(33,34)35)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-16H.
What are the key properties of [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate?
[4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 542.43 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(2,2,2-trifluoroacetyl)oxyphenyl]fluoren-9-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 164518658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).