1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene

C16H25F — CID 24974883

IUPAC1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
SMILESCC(CC(C)(C)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25F/c1-12(11-16(5,6)17)13-7-9-14(10-8-13)15(2,3)4/h7-10,12H,11H2,1-6H3
InChIKeyITOMMSDTEXECRS-UHFFFAOYSA-N
MW236.37 g/mol
LogP5.23
Rot. Bonds3

About 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene

1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene (PubChem CID 24974883) has the molecular formula C16H25F and a molecular weight of 236.37 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
PubChem CID24974883
Molecular FormulaC16H25F
Molecular Weight236.37 g/mol
Exact Mass236.19
IUPAC Name1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
SMILESCC(CC(C)(C)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25F/c1-12(11-16(5,6)17)13-7-9-14(10-8-13)15(2,3)4/h7-10,12H,11H2,1-6H3
InChIKeyITOMMSDTEXECRS-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-(2-fluoropropan-2-yl)phenyl]propan-1-ol
CID 117286451
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
1-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
4-[4-(4-amino-4-methylpentan-2-yl)phenyl]-2,4-dimethylpentan-2-amine
CID 130368070
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
4-(4-fluorophenyl)-2-methylpentan-2-amine
CID 83907847
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
1-[2-(4-tert-butylphenyl)propyl]piperidine
CID 73116860

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene (CID 24974883) is 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene is CC(CC(C)(C)F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene?
The InChIKey is ITOMMSDTEXECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F/c1-12(11-16(5,6)17)13-7-9-14(10-8-13)15(2,3)4/h7-10,12H,11H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene?
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene has a molecular weight of 236.37 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene is sourced from PubChem (CID 24974883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).