1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene

C31H46F2 — CID 130313793

IUPAC1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene
SMILESCC(C)(C)c1ccc(CC(F)(F)Cc2ccc(C(C)(C)C)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H46F2/c1-27(2,3)23-15-14-22(25(18-23)29(7,8)9)20-31(32,33)19-21-13-16-24(28(4,5)6)26(17-21)30(10,11)12/h13-18H,19-20H2,1-12H3
InChIKeyAWXVSKMJTIERJP-UHFFFAOYSA-N
MW456.71 g/mol
LogP9.30
Rot. Bonds4

About 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene

1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene (PubChem CID 130313793) has the molecular formula C31H46F2 and a molecular weight of 456.71 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene
PubChem CID130313793
Molecular FormulaC31H46F2
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene
SMILESCC(C)(C)c1ccc(CC(F)(F)Cc2ccc(C(C)(C)C)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H46F2/c1-27(2,3)23-15-14-22(25(18-23)29(7,8)9)20-31(32,33)19-21-13-16-24(28(4,5)6)26(17-21)30(10,11)12/h13-18H,19-20H2,1-12H3
InChIKeyAWXVSKMJTIERJP-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2,4-ditert-butylphenyl)methanamine
CID 174492091
4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
CID 141440225
tris(3,4-ditert-butylphenyl)methanol
CID 155667847
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
CID 168747742
1,4-ditert-butyl-2-[3-(4-tert-butylphenyl)propyl]benzene
CID 101326735
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 167629822
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
4-tert-butyl-1-(1,1-difluoropropyl)-2-methylbenzene
CID 116841304

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene?
The IUPAC name of 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene (CID 130313793) is 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene.
What is the SMILES notation for 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene?
The canonical SMILES for 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene is CC(C)(C)c1ccc(CC(F)(F)Cc2ccc(C(C)(C)C)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene?
The InChIKey is AWXVSKMJTIERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2/c1-27(2,3)23-15-14-22(25(18-23)29(7,8)9)20-31(32,33)19-21-13-16-24(28(4,5)6)26(17-21)30(10,11)12/h13-18H,19-20H2,1-12H3.
What are the key properties of 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene?
1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene has a molecular weight of 456.71 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene is sourced from PubChem (CID 130313793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).