1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene

C11H15F — CID 139403065

IUPAC1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
SMILESCC[C@@H](C)c1cccc(F)c1C
InChIInChI=1S/C11H15F/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-8H,4H2,1-3H3/t8-/m1/s1
InChIKeyZHYGXAIKORSUAD-MRVPVSSYSA-N
MW166.24 g/mol
LogP3.65
Rot. Bonds2

About 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene

1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene (PubChem CID 139403065) has the molecular formula C11H15F and a molecular weight of 166.24 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
PubChem CID139403065
Molecular FormulaC11H15F
Molecular Weight166.24 g/mol
Exact Mass166.12
IUPAC Name1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
SMILESCC[C@@H](C)c1cccc(F)c1C
InChIInChI=1S/C11H15F/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-8H,4H2,1-3H3/t8-/m1/s1
InChIKeyZHYGXAIKORSUAD-MRVPVSSYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
1-butan-2-yl-3-ethylsulfanyl-2-methylbenzene
CID 100940159
1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 123216926
(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 55253692
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633
(1S)-2,2-difluoro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 130700725
(1R)-1-[2-(2-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 63534177
(4-butan-2-ylphenyl)-(2,3-difluorophenyl)methanamine
CID 62648688

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene (CID 139403065) is 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene is CC[C@@H](C)c1cccc(F)c1C.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene?
The InChIKey is ZHYGXAIKORSUAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15F/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-8H,4H2,1-3H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene?
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene has a molecular weight of 166.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene is sourced from PubChem (CID 139403065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).