1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene

C21H16F6 — CID 170400424

IUPAC1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C21H16F6/c1-19(9-7-15(8-10-19)14-5-3-2-4-6-14)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h2-9,11-13H,10H2,1H3
InChIKeyRBMQKJSJBWNMIC-UHFFFAOYSA-N
MW382.35 g/mol
LogP7.03
Rot. Bonds2

About 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene

1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 170400424) has the molecular formula C21H16F6 and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID170400424
Molecular FormulaC21H16F6
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Name1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C21H16F6/c1-19(9-7-15(8-10-19)14-5-3-2-4-6-14)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h2-9,11-13H,10H2,1H3
InChIKeyRBMQKJSJBWNMIC-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Dimethyldiphenylmethane
CID 13065
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715
Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 74681
1,3,5-Tri-tert-butylbenzene
CID 15089
1,3-Di-tert-butylbenzene
CID 136810
1,1,1-Triphenylethane
CID 78926
3,3'-Dimethylbiphenyl
CID 11931
3-Ethylbiphenyl
CID 79752
3-Methylbiphenyl
CID 12564
Methylbis(phenylmethyl)benzene
CID 3034397
3-tert-Butyltoluene
CID 33711
4,4'-Bis(1,1-dimethylethyl)-1,1'-biphenyl
CID 74195

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene (CID 170400424) is 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene is CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is RBMQKJSJBWNMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6/c1-19(9-7-15(8-10-19)14-5-3-2-4-6-14)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h2-9,11-13H,10H2,1H3.
What are the key properties of 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene?
1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 382.35 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 170400424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).