2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene

C13H19FO — CID 138976915

IUPAC2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene
SMILESCOCCCc1ccc(C(C)C)cc1F
InChIInChI=1S/C13H19FO/c1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyAZFVPUHEIBGVNY-UHFFFAOYSA-N
MW210.29 g/mol
LogP3.53
Rot. Bonds5

About 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene

2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene (PubChem CID 138976915) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene
PubChem CID138976915
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene
SMILESCOCCCc1ccc(C(C)C)cc1F
InChIInChI=1S/C13H19FO/c1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyAZFVPUHEIBGVNY-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene?
The IUPAC name of 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene (CID 138976915) is 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene is COCCCc1ccc(C(C)C)cc1F.
What is the InChIKey of 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene?
The InChIKey is AZFVPUHEIBGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO/c1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene?
2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene has a molecular weight of 210.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 138976915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).