ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene

C30H30F6 — CID 158082344

IUPACethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene
SMILESCC.CC.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.Fc1cc(-c2ccccc2)cc(F)c1F
InChIInChI=1S/C14H11F3.C12H7F3.2C2H6/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;2*1-2/h2-9H,1H3;1-7H;2*1-2H3
InChIKeyFNCJWTJSQBQCQP-UHFFFAOYSA-N
MW504.56 g/mol
LogP10.50
Rot. Bonds2

About ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene

ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene (PubChem CID 158082344) has the molecular formula C30H30F6 and a molecular weight of 504.56 g/mol. Its IUPAC name is ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene
PubChem CID158082344
Molecular FormulaC30H30F6
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Nameethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene
SMILESCC.CC.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.Fc1cc(-c2ccccc2)cc(F)c1F
InChIInChI=1S/C14H11F3.C12H7F3.2C2H6/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;2*1-2/h2-9H,1H3;1-7H;2*1-2H3
InChIKeyFNCJWTJSQBQCQP-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 510.50
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-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 139967906
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
1,1'-biphenyl;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene
CID 159346959
1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene
CID 144920257
ethane;1-methyl-2-(3-phenylphenyl)benzene
CID 142541189
ethane;1-methyl-2-(3-phenylphenyl)benzene;1-methyl-2-(4-phenylphenyl)benzene;1-methyl-3-(2-phenylphenyl)benzene;1-methyl-3-(3-phenylphenyl)benzene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(3-phenylphenyl)benzene
CID 158292689
3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
CID 11395201

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene?
The IUPAC name of ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene (CID 158082344) is ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene.
What is the SMILES notation for ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene?
The canonical SMILES for ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene is CC.CC.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.Fc1cc(-c2ccccc2)cc(F)c1F.
What is the InChIKey of ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene?
The InChIKey is FNCJWTJSQBQCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3.C12H7F3.2C2H6/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;2*1-2/h2-9H,1H3;1-7H;2*1-2H3.
What are the key properties of ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene?
ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene has a molecular weight of 504.56 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene is sourced from PubChem (CID 158082344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).