1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene

C18H16F6 — CID 155216101

IUPAC1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
SMILESCc1c(F)c(C)c(-c2c(F)c(C)c(C(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H16F6/c1-6(2)10-7(3)14(20)12(18(24)16(10)22)11-8(4)13(19)9(5)15(21)17(11)23/h6H,1-5H3
InChIKeyOBSAUUKZOYAXPB-UHFFFAOYSA-N
MW346.31 g/mol
LogP6.24
Rot. Bonds2

About 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene

1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene (PubChem CID 155216101) has the molecular formula C18H16F6 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
PubChem CID155216101
Molecular FormulaC18H16F6
Molecular Weight346.31 g/mol
Exact Mass346.12
IUPAC Name1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
SMILESCc1c(F)c(C)c(-c2c(F)c(C)c(C(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H16F6/c1-6(2)10-7(3)14(20)12(18(24)16(10)22)11-8(4)13(19)9(5)15(21)17(11)23/h6H,1-5H3
InChIKeyOBSAUUKZOYAXPB-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)benzene
CID 122631883
1,2,4-trifluoro-3,5-di(propan-2-yl)-6-(2,3,5-trifluoro-4-methyl-6-propan-2-ylphenyl)benzene
CID 129035319
1,2,4,5-tetrafluoro-3-propan-2-yl-6-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-5-(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phenyl]benzene
CID 146564682
1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol
CID 155455528
1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
1,2,3,4,5,6,8-heptafluoro-7-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]naphthalene
CID 121274455
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
1-ethyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)benzene
CID 174123096
1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
CID 175404259
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol
CID 144962072
1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
CID 170034196
1,3-dichloro-2,4,5-trifluoro-6-propan-2-ylbenzene
CID 170123735

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene?
The IUPAC name of 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene (CID 155216101) is 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene.
What is the SMILES notation for 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene?
The canonical SMILES for 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene is Cc1c(F)c(C)c(-c2c(F)c(C)c(C(C)C)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene?
The InChIKey is OBSAUUKZOYAXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6/c1-6(2)10-7(3)14(20)12(18(24)16(10)22)11-8(4)13(19)9(5)15(21)17(11)23/h6H,1-5H3.
What are the key properties of 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene?
1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene has a molecular weight of 346.31 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene is sourced from PubChem (CID 155216101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).