9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene

C23H17F3O — CID 135013137

IUPAC9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene
SMILESCOCc1c(-c2ccccc2C(F)(F)F)c2ccccc2c2ccccc12
InChIInChI=1S/C23H17F3O/c1-27-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)19-12-6-7-13-21(19)23(24,25)26/h2-13H,14H2,1H3
InChIKeyLKOPKTAWOIHZOG-UHFFFAOYSA-N
MW366.38 g/mol
LogP6.83
Rot. Bonds3

About 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene

9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene (PubChem CID 135013137) has the molecular formula C23H17F3O and a molecular weight of 366.38 g/mol. Its IUPAC name is 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene.

Molecular Properties

Compound Name9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene
PubChem CID135013137
Molecular FormulaC23H17F3O
Molecular Weight366.38 g/mol
Exact Mass366.12
IUPAC Name9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene
SMILESCOCc1c(-c2ccccc2C(F)(F)F)c2ccccc2c2ccccc12
InChIInChI=1S/C23H17F3O/c1-27-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)19-12-6-7-13-21(19)23(24,25)26/h2-13H,14H2,1H3
InChIKeyLKOPKTAWOIHZOG-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-Pyrenemethanol
CID 104977
12-Methylbenz(a)anthracene-7-methanol
CID 11285
6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene
CID 37455
1-(1-Pyrenyl)ethanol
CID 119118
2-Pyrenemethanol
CID 146932
7-Methylbenz(a)anthracene-12-methanol
CID 11284
Benz(a)anthracene-7-methanol
CID 85290
1-Naphthylmethyl methyl ether
CID 22195
Acetic acid 10-acetoxymethyl-anthracen-9-ylmethyl ester
CID 613145
8b,9a-Dihydropyreno(4,5-b)oxirene
CID 108016
1a,11b-Dihydrochryseno(5,6-b)oxirene
CID 27062
Bis[bis(2-methylphenyl)methyl] ether
CID 4248814

Frequently Asked Questions

What is the IUPAC name of 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene?
The IUPAC name of 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene (CID 135013137) is 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene.
What is the SMILES notation for 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene?
The canonical SMILES for 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene is COCc1c(-c2ccccc2C(F)(F)F)c2ccccc2c2ccccc12.
What is the InChIKey of 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene?
The InChIKey is LKOPKTAWOIHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O/c1-27-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)19-12-6-7-13-21(19)23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene?
9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene has a molecular weight of 366.38 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene is sourced from PubChem (CID 135013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).