1-butan-2-yl-2-fluoro-4-methylbenzene;ethane

C13H21F — CID 165138554

IUPAC1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
SMILESCC.CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C11H15F.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-2/h5-7,9H,4H2,1-3H3;1-2H3
InChIKeyRZXVGGSRVZGWSX-UHFFFAOYSA-N
MW196.31 g/mol
LogP4.67
Rot. Bonds2

About 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane

1-butan-2-yl-2-fluoro-4-methylbenzene;ethane (PubChem CID 165138554) has the molecular formula C13H21F and a molecular weight of 196.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
PubChem CID165138554
Molecular FormulaC13H21F
Molecular Weight196.31 g/mol
Exact Mass196.16
IUPAC Name1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
SMILESCC.CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C11H15F.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-2/h5-7,9H,4H2,1-3H3;1-2H3
InChIKeyRZXVGGSRVZGWSX-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
2-fluoro-1-[(Z)-hept-4-en-2-yl]-4-methylbenzene
CID 83925790
2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
CID 83925728
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
3-ethyl-1-(2-fluoro-4-methylphenyl)pentan-1-amine
CID 105028201
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
CID 130683149
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane?
The IUPAC name of 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane (CID 165138554) is 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane.
What is the SMILES notation for 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane?
The canonical SMILES for 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane is CC.CCC(C)c1ccc(C)cc1F.
What is the InChIKey of 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane?
The InChIKey is RZXVGGSRVZGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-2/h5-7,9H,4H2,1-3H3;1-2H3.
What are the key properties of 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane?
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane has a molecular weight of 196.31 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-fluoro-4-methylbenzene;ethane is sourced from PubChem (CID 165138554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).