(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene

C24H20F2 — CID 139883241

IUPAC(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
SMILESCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2/c1-2-17-9-12-21-19-6-4-3-5-18(19)10-13-22(21)20(17)11-7-16-8-14-23(25)24(26)15-16/h3-6,8,10,13-15,17,20H,2,9,12H2,1H3/t17-,20+/m1/s1
InChIKeyQKYREFSGYVEXKL-XLIONFOSSA-N
MW346.42 g/mol
LogP6.23
Rot. Bonds1

About (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883241) has the molecular formula C24H20F2 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883241
Molecular FormulaC24H20F2
Molecular Weight346.42 g/mol
Exact Mass346.15
IUPAC Name(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
SMILESCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2/c1-2-17-9-12-21-19-6-4-3-5-18(19)10-13-22(21)20(17)11-7-16-8-14-23(25)24(26)15-16/h3-6,8,10,13-15,17,20H,2,9,12H2,1H3/t17-,20+/m1/s1
InChIKeyQKYREFSGYVEXKL-XLIONFOSSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzo[a]pyrene
CID 2336
Pyrene
CID 31423
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
Dibenzo(a,l)pyrene
CID 9119
DIBENZ(a,h)ANTHRACENE
CID 5889
Dibenzo(a,i)pyrene
CID 9106
Dibenzo(a,h)pyrene
CID 9108

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene (CID 139883241) is (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene is CC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(F)c(F)c1.
What is the InChIKey of (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is QKYREFSGYVEXKL-XLIONFOSSA-N. The full InChI is InChI=1S/C24H20F2/c1-2-17-9-12-21-19-6-4-3-5-18(19)10-13-22(21)20(17)11-7-16-8-14-23(25)24(26)15-16/h3-6,8,10,13-15,17,20H,2,9,12H2,1H3/t17-,20+/m1/s1.
What are the key properties of (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 346.42 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).