2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene

C28H42F2 — CID 158638695

IUPAC2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene
SMILESCC(C)CCc1cc(C(C)C)ccc1F.CC(C)c1ccc(F)c(CC(C)(C)C)c1
InChIInChI=1S/2C14H21F/c1-10(2)11-6-7-13(15)12(8-11)9-14(3,4)5;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6-8,10H,9H2,1-5H3;7-11H,5-6H2,1-4H3
InChIKeyIACFPZWPPAELIU-UHFFFAOYSA-N
MW416.64 g/mol
LogP9.08
Rot. Bonds6

About 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene

2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene (PubChem CID 158638695) has the molecular formula C28H42F2 and a molecular weight of 416.64 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene
PubChem CID158638695
Molecular FormulaC28H42F2
Molecular Weight416.64 g/mol
Exact Mass416.33
IUPAC Name2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene
SMILESCC(C)CCc1cc(C(C)C)ccc1F.CC(C)c1ccc(F)c(CC(C)(C)C)c1
InChIInChI=1S/2C14H21F/c1-10(2)11-6-7-13(15)12(8-11)9-14(3,4)5;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6-8,10H,9H2,1-5H3;7-11H,5-6H2,1-4H3
InChIKeyIACFPZWPPAELIU-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(2-fluoro-5-propan-2-ylphenyl)propan-1-ol
CID 117286425
1-(2-fluoro-5-propan-2-ylphenyl)propan-2-amine
CID 117285738
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
3-(2,2-dimethylpropyl)-4-fluorobenzenethiol
CID 143689241
N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline
CID 144857612
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
4-propan-2-yl-1,2-dipropylbenzene
CID 123478662
5-(2,5-difluorophenyl)pentane-2,3-diol
CID 83936139
(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 166501091
2-cyclobutyl-1-fluoro-4-propan-2-ylbenzene;2-cyclohexyl-1-fluoro-4-propan-2-ylbenzene;2-cyclopentyl-1-fluoro-4-propan-2-ylbenzene;2-cyclopropyl-1-fluoro-4-propan-2-ylbenzene;2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(2-methylpropyl)-4-propan-2-ylbenzene;7-(2-fluoro-5-propan-2-ylphenyl)heptanoic acid;6-(2-fluoro-5-propan-2-ylphenyl)hexanoic acid;5-(2-fluoro-5-propan-2-ylphenyl)pentanoic acid;methyl 6-(2-fluoro-5-propan-2-ylphenyl)hexanoate;6-(4-propan-2-ylphenyl)hexanoic acid
CID 160934942
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane
CID 157271017
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
CID 103049445

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene?
The IUPAC name of 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene (CID 158638695) is 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene is CC(C)CCc1cc(C(C)C)ccc1F.CC(C)c1ccc(F)c(CC(C)(C)C)c1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene?
The InChIKey is IACFPZWPPAELIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21F/c1-10(2)11-6-7-13(15)12(8-11)9-14(3,4)5;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6-8,10H,9H2,1-5H3;7-11H,5-6H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene?
2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene has a molecular weight of 416.64 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 158638695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).