1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene

C31H37F3 — CID 101460916

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F3/c1-18(2)25-11-9-12-26(19(3)4)29(25)22-15-23(17-24(16-22)31(32,33)34)30-27(20(5)6)13-10-14-28(30)21(7)8/h9-21H,1-8H3
InChIKeyKVHQFQZUOKOOEJ-UHFFFAOYSA-N
MW466.63 g/mol
LogP10.53
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene

1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene (PubChem CID 101460916) has the molecular formula C31H37F3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
PubChem CID101460916
Molecular FormulaC31H37F3
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F3/c1-18(2)25-11-9-12-26(19(3)4)29(25)22-15-23(17-24(16-22)31(32,33)34)30-27(20(5)6)13-10-14-28(30)21(7)8/h9-21H,1-8H3
InChIKeyKVHQFQZUOKOOEJ-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene (CID 101460916) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene is CC(C)c1cccc(C(C)C)c1-c1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene?
The InChIKey is KVHQFQZUOKOOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3/c1-18(2)25-11-9-12-26(19(3)4)29(25)22-15-23(17-24(16-22)31(32,33)34)30-27(20(5)6)13-10-14-28(30)21(7)8/h9-21H,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene?
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene has a molecular weight of 466.63 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 101460916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).