1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene

C15H23F — CID 166767339

IUPAC1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene
SMILESCCCC(C)c1c(F)cccc1C(C)(C)C
InChIInChI=1S/C15H23F/c1-6-8-11(2)14-12(15(3,4)5)9-7-10-13(14)16/h7,9-11H,6,8H2,1-5H3
InChIKeySPGMKWSNSGFBOD-UHFFFAOYSA-N
MW222.35 g/mol
LogP5.03
Rot. Bonds3

About 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene

1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene (PubChem CID 166767339) has the molecular formula C15H23F and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene
PubChem CID166767339
Molecular FormulaC15H23F
Molecular Weight222.35 g/mol
Exact Mass222.18
IUPAC Name1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene
SMILESCCCC(C)c1c(F)cccc1C(C)(C)C
InChIInChI=1S/C15H23F/c1-6-8-11(2)14-12(15(3,4)5)9-7-10-13(14)16/h7,9-11H,6,8H2,1-5H3
InChIKeySPGMKWSNSGFBOD-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-(4-bromobutan-2-yl)-1,3-difluorobenzene
CID 83925329
3-(2,6-difluorophenyl)butane-1-thiol
CID 83925324
1-tert-butyl-5-fluoronaphthalene
CID 14176344
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
2-chloro-1-fluoro-3-pentan-2-ylbenzene
CID 166688461
5-(2,6-difluorophenyl)hexan-2-one
CID 83925322
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
6-tert-butyl-5-pentan-2-ylpyrrolo[1,2-b]pyridazine
CID 175618611
1,3-ditert-butyl-2-[1-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326741
2-(2,6-difluorophenyl)hexan-3-one
CID 83046956
1,3-difluoro-2-pent-4-yn-2-ylbenzene
CID 83925354

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene (CID 166767339) is 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene is CCCC(C)c1c(F)cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene?
The InChIKey is SPGMKWSNSGFBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F/c1-6-8-11(2)14-12(15(3,4)5)9-7-10-13(14)16/h7,9-11H,6,8H2,1-5H3.
What are the key properties of 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene?
1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene has a molecular weight of 222.35 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-2-pentan-2-ylbenzene is sourced from PubChem (CID 166767339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).