1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene

C11H10F6 — CID 175404259

IUPAC1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
SMILESCc1c(C(C)C)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C11H10F6/c1-4(2)6-5(3)7(11(15,16)17)9(13)10(14)8(6)12/h4H,1-3H3
InChIKeyPORHUMCUQABVCT-UHFFFAOYSA-N
MW256.19 g/mol
LogP4.55
Rot. Bonds1

About 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene

1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene (PubChem CID 175404259) has the molecular formula C11H10F6 and a molecular weight of 256.19 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
PubChem CID175404259
Molecular FormulaC11H10F6
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
SMILESCc1c(C(C)C)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C11H10F6/c1-4(2)6-5(3)7(11(15,16)17)9(13)10(14)8(6)12/h4H,1-3H3
InChIKeyPORHUMCUQABVCT-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
CID 146848679
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794
1,2,3,4,5,6,7-heptafluoro-8-propan-2-ylnaphthalene
CID 177120385
[2,5-difluoro-4-propan-2-yl-3-(trifluoromethyl)phenyl]phosphane
CID 176962658
4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid
CID 155347177
1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
CID 155216101
1,2,3,4,5-pentafluoro-6-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]benzene
CID 21113589
1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
CID 170034196
1,2,4-trifluoro-3,5-di(propan-2-yl)-6-(2,3,5-trifluoro-4-methyl-6-propan-2-ylphenyl)benzene
CID 129035319

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene (CID 175404259) is 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene is Cc1c(C(C)C)c(F)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene?
The InChIKey is PORHUMCUQABVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6/c1-4(2)6-5(3)7(11(15,16)17)9(13)10(14)8(6)12/h4H,1-3H3.
What are the key properties of 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene?
1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene has a molecular weight of 256.19 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene is sourced from PubChem (CID 175404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).