1-fluoro-4-(1-propoxypropan-2-yl)benzene

C12H17FO — CID 89390426

IUPAC1-fluoro-4-(1-propoxypropan-2-yl)benzene
SMILESCCCOCC(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FO/c1-3-8-14-9-10(2)11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyWUPIVMOAFDHMHE-UHFFFAOYSA-N
MW196.26 g/mol
LogP3.36
Rot. Bonds5

About 1-fluoro-4-(1-propoxypropan-2-yl)benzene

1-fluoro-4-(1-propoxypropan-2-yl)benzene (PubChem CID 89390426) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 1-fluoro-4-(1-propoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-propoxypropan-2-yl)benzene
PubChem CID89390426
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name1-fluoro-4-(1-propoxypropan-2-yl)benzene
SMILESCCCOCC(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FO/c1-3-8-14-9-10(2)11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyWUPIVMOAFDHMHE-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.36
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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Related Compounds

1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
ethane;1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 143926197
1-butan-2-yl-4-fluorobenzene
CID 11829648
4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155765023
pentafluoro-[2-(4-fluorophenyl)propoxy]-λ6-sulfane
CID 143774712
4-(1-pentoxypropan-2-yl)phenol
CID 18950152
[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155765022
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-propoxyacetamide
CID 114018739
tris[2-(4-fluorophenyl)propyl]alumane;hydrate
CID 141059383
1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
CID 114774140
1-octoxypropan-2-ylbenzene
CID 77473849
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-propoxypropan-2-yl)benzene?
The IUPAC name of 1-fluoro-4-(1-propoxypropan-2-yl)benzene (CID 89390426) is 1-fluoro-4-(1-propoxypropan-2-yl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-propoxypropan-2-yl)benzene?
The canonical SMILES for 1-fluoro-4-(1-propoxypropan-2-yl)benzene is CCCOCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-propoxypropan-2-yl)benzene?
The InChIKey is WUPIVMOAFDHMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-3-8-14-9-10(2)11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-fluoro-4-(1-propoxypropan-2-yl)benzene?
1-fluoro-4-(1-propoxypropan-2-yl)benzene has a molecular weight of 196.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-propoxypropan-2-yl)benzene is sourced from PubChem (CID 89390426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).