1-fluoro-3-(2-methylpentan-3-yl)benzene

C12H17F — CID 20795498

IUPAC1-fluoro-3-(2-methylpentan-3-yl)benzene
SMILESCCC(c1cccc(F)c1)C(C)C
InChIInChI=1S/C12H17F/c1-4-12(9(2)3)10-6-5-7-11(13)8-10/h5-9,12H,4H2,1-3H3
InChIKeyCLURKAGHYVOODJ-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.98
Rot. Bonds3

About 1-fluoro-3-(2-methylpentan-3-yl)benzene

1-fluoro-3-(2-methylpentan-3-yl)benzene (PubChem CID 20795498) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-fluoro-3-(2-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2-methylpentan-3-yl)benzene
PubChem CID20795498
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name1-fluoro-3-(2-methylpentan-3-yl)benzene
SMILESCCC(c1cccc(F)c1)C(C)C
InChIInChI=1S/C12H17F/c1-4-12(9(2)3)10-6-5-7-11(13)8-10/h5-9,12H,4H2,1-3H3
InChIKeyCLURKAGHYVOODJ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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

3-(3-fluorophenyl)-N-methylpentan-2-amine
CID 114873130
1-(1-bromopropyl)-3-fluorobenzene
CID 70101936
2-(3-fluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 66243831
N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
CID 154525858
2-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 79446365
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
2-(3-fluorophenyl)-3-methylhexan-1-ol
CID 107894996
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
1-amino-2-(3-fluorophenyl)-5-methylheptan-3-ol
CID 114877285
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
1-amino-2-(3-fluorophenyl)-4,5-dimethylhexan-3-ol
CID 65190542
N-ethyl-2-(3-fluorophenyl)pentan-3-amine
CID 79308586

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-methylpentan-3-yl)benzene?
The IUPAC name of 1-fluoro-3-(2-methylpentan-3-yl)benzene (CID 20795498) is 1-fluoro-3-(2-methylpentan-3-yl)benzene.
What is the SMILES notation for 1-fluoro-3-(2-methylpentan-3-yl)benzene?
The canonical SMILES for 1-fluoro-3-(2-methylpentan-3-yl)benzene is CCC(c1cccc(F)c1)C(C)C.
What is the InChIKey of 1-fluoro-3-(2-methylpentan-3-yl)benzene?
The InChIKey is CLURKAGHYVOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F/c1-4-12(9(2)3)10-6-5-7-11(13)8-10/h5-9,12H,4H2,1-3H3.
What are the key properties of 1-fluoro-3-(2-methylpentan-3-yl)benzene?
1-fluoro-3-(2-methylpentan-3-yl)benzene has a molecular weight of 180.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-methylpentan-3-yl)benzene is sourced from PubChem (CID 20795498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).