1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene

C12H17F — CID 168850046

IUPAC1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
SMILESC[C@@H](c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C12H17F/c1-9(12(2,3)4)10-6-5-7-11(13)8-10/h5-9H,1-4H3/t9-/m0/s1
InChIKeyVXYDJFOCDDBCRX-VIFPVBQESA-N
MW180.27 g/mol
LogP3.98
Rot. Bonds1

About 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene

1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene (PubChem CID 168850046) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
PubChem CID168850046
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
SMILESC[C@@H](c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C12H17F/c1-9(12(2,3)4)10-6-5-7-11(13)8-10/h5-9H,1-4H3/t9-/m0/s1
InChIKeyVXYDJFOCDDBCRX-VIFPVBQESA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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2-amino-1-(3-fluorophenyl)-3-methylbutan-1-ol
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[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
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(1R,2R)-1-fluoro-1-(3-fluorophenyl)propan-2-ol
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2-(3-fluorophenyl)propanal
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N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
CID 154525858
2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile
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1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene?
The IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene (CID 168850046) is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene.
What is the SMILES notation for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene?
The canonical SMILES for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene is C[C@@H](c1cccc(F)c1)C(C)(C)C.
What is the InChIKey of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene?
The InChIKey is VXYDJFOCDDBCRX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F/c1-9(12(2,3)4)10-6-5-7-11(13)8-10/h5-9H,1-4H3/t9-/m0/s1.
What are the key properties of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene?
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene has a molecular weight of 180.27 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene is sourced from PubChem (CID 168850046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).