ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene

C16H15F5O — CID 144565369

IUPACethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene
SMILESCC.COc1ccc(C)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H9F5O.C2H6/c1-6-3-4-8(20-2)7(5-6)9-10(15)12(17)14(19)13(18)11(9)16;1-2/h3-5H,1-2H3;1-2H3
InChIKeyITFMZWNIYFDCET-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.39
Rot. Bonds2

About ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene

ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene (PubChem CID 144565369) has the molecular formula C16H15F5O and a molecular weight of 318.29 g/mol. Its IUPAC name is ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene.

Molecular Properties

Compound Nameethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene
PubChem CID144565369
Molecular FormulaC16H15F5O
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene
SMILESCC.COc1ccc(C)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H9F5O.C2H6/c1-6-3-4-8(20-2)7(5-6)9-10(15)12(17)14(19)13(18)11(9)16;1-2/h3-5H,1-2H3;1-2H3
InChIKeyITFMZWNIYFDCET-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 134629660
1,2-difluoro-3-(2-methoxy-5-methylphenyl)-5-methylbenzene
CID 143974540
1,2,3,4,5-pentafluoro-6-(2-fluoro-5-methylphenyl)benzene
CID 134617358
1,2-difluoro-3-(2-methoxy-5-methylphenyl)benzene
CID 119008947
2,3-difluoro-1-[2-fluoro-4-(4-methylphenyl)phenyl]-4-methoxybenzene;ethane
CID 142330852
1-methoxy-2-[2-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-4-methylbenzene
CID 13360661
1,2,3,4,5-pentafluoro-6-(4-methoxy-3-methylphenyl)benzene
CID 134628428
2,6-bis(2-methoxy-5-methylphenyl)phenol
CID 71343652
1-(4-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 118805876
2-(4-bromophenyl)-1-methoxy-4-methylbenzene
CID 83665556
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
2-fluoro-1-(2-methoxyphenyl)-4-methylbenzene
CID 155698567

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene?
The IUPAC name of ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene (CID 144565369) is ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene.
What is the SMILES notation for ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene?
The canonical SMILES for ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene is CC.COc1ccc(C)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene?
The InChIKey is ITFMZWNIYFDCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O.C2H6/c1-6-3-4-8(20-2)7(5-6)9-10(15)12(17)14(19)13(18)11(9)16;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene?
ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene has a molecular weight of 318.29 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene is sourced from PubChem (CID 144565369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).