1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene

C18H19F3O — CID 122487160

IUPAC1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)(C)Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3O/c1-17(2,3)12-13-6-4-7-14(10-13)15-8-5-9-16(11-15)22-18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyZXDSFMIQXMDEEI-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.84
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene

1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 122487160) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID122487160
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)(C)Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3O/c1-17(2,3)12-13-6-4-7-14(10-13)15-8-5-9-16(11-15)22-18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyZXDSFMIQXMDEEI-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 171365458
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
[3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 156612410
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
[3-[4-(trifluoromethoxy)phenyl]phenyl]methylazanide
CID 157271933
methanidyl-[[3-(trifluoromethoxy)phenyl]methyl]azanium
CID 20723524
methyl-[[3-(trifluoromethoxy)phenyl]methyl]phosphane
CID 142185562
1-methyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 169072366
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene (CID 122487160) is 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene is CC(C)(C)Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is ZXDSFMIQXMDEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-17(2,3)12-13-6-4-7-14(10-13)15-8-5-9-16(11-15)22-18(19,20)21/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene?
1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 122487160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).