(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate

C16H12F4O2 — CID 12746870

IUPAC(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccccc1)C(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F4O2/c17-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)22-15(21)16(18,19)20/h1-10,13-14H
InChIKeyLIOCXUNXAJPVFH-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.54
Rot. Bonds4

About (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate

(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate (PubChem CID 12746870) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
PubChem CID12746870
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccccc1)C(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F4O2/c17-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)22-15(21)16(18,19)20/h1-10,13-14H
InChIKeyLIOCXUNXAJPVFH-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Cinnamate
CID 5273469
1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
CID 7652
1-Phenylpropyl butyrate
CID 61447
1-Phenylpropyl acetate
CID 101134
Benzyl alcohol, cinnamate
CID 15558051
Benzhydryloxyacetic acid
CID 597513
1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
Benzenemethanol, alpha-ethenyl-, 1-acetate
CID 111277

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate (CID 12746870) is (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate is O=C(OC(c1ccccc1)C(F)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate?
The InChIKey is LIOCXUNXAJPVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c17-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)22-15(21)16(18,19)20/h1-10,13-14H.
What are the key properties of (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate?
(2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate has a molecular weight of 312.26 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 12746870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).