methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene

C16H11F11 — CID 158369663

IUPACmethane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
SMILESC.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F6.C6HF5.CH4/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;7-2-1-3(8)5(10)6(11)4(2)9;/h2-4H,1H3;1H;1H4
InChIKeyGULMOYCUUHBMSU-UHFFFAOYSA-N
MW412.24 g/mol
LogP7.05
Rot. Bonds

About methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene

methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene (PubChem CID 158369663) has the molecular formula C16H11F11 and a molecular weight of 412.24 g/mol. Its IUPAC name is methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene.

Molecular Properties

Compound Namemethane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
PubChem CID158369663
Molecular FormulaC16H11F11
Molecular Weight412.24 g/mol
Exact Mass412.07
IUPAC Namemethane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
SMILESC.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F6.C6HF5.CH4/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;7-2-1-3(8)5(10)6(11)4(2)9;/h2-4H,1H3;1H;1H4
InChIKeyGULMOYCUUHBMSU-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene?
The IUPAC name of methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene (CID 158369663) is methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene.
What is the SMILES notation for methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene?
The canonical SMILES for methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene is C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1cc(F)c(F)c(F)c1F.
What is the InChIKey of methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene?
The InChIKey is GULMOYCUUHBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6.C6HF5.CH4/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;7-2-1-3(8)5(10)6(11)4(2)9;/h2-4H,1H3;1H;1H4.
What are the key properties of methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene?
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene has a molecular weight of 412.24 g/mol, XLogP of 7.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene is sourced from PubChem (CID 158369663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).