1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate

C16H13F3O2 — CID 91727399

IUPAC1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CCCc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C16H13F3O2/c17-16(18,19)15(20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9,13H,3,5,7H2
InChIKeyDNZAMJKFSGMULF-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.32
Rot. Bonds1

About 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate

1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate (PubChem CID 91727399) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate
PubChem CID91727399
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CCCc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C16H13F3O2/c17-16(18,19)15(20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9,13H,3,5,7H2
InChIKeyDNZAMJKFSGMULF-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate (CID 91727399) is 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate is O=C(OC1CCCc2ccc3ccccc3c21)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate?
The InChIKey is DNZAMJKFSGMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-16(18,19)15(20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9,13H,3,5,7H2.
What are the key properties of 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate?
1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate has a molecular weight of 294.27 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrophenanthren-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91727399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).