(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene

C12H13FO2 — CID 135158701

IUPAC(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene
SMILESC#CC(F)C(OC)OCc1ccccc1
InChIInChI=1S/C12H13FO2/c1-3-11(13)12(14-2)15-9-10-7-5-4-6-8-10/h1,4-8,11-12H,9H2,2H3
InChIKeyAGQZNEJHSOZAEB-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.15
Rot. Bonds5

About (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene

(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene (PubChem CID 135158701) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene.

Molecular Properties

Compound Name(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene
PubChem CID135158701
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene
SMILESC#CC(F)C(OC)OCc1ccccc1
InChIInChI=1S/C12H13FO2/c1-3-11(13)12(14-2)15-9-10-7-5-4-6-8-10/h1,4-8,11-12H,9H2,2H3
InChIKeyAGQZNEJHSOZAEB-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
CID 102142302
[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
CID 130942712
[methoxy-[methoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
CID 57002488
(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol
CID 91504694
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
CID 71605266
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
1,3,4-trimethoxybutan-2-yloxymethylbenzene
CID 561767
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
2-phenylmethoxy-N-prop-2-ynylpropan-1-amine
CID 62566311

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene?
The IUPAC name of (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene (CID 135158701) is (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene.
What is the SMILES notation for (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene?
The canonical SMILES for (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene is C#CC(F)C(OC)OCc1ccccc1.
What is the InChIKey of (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene?
The InChIKey is AGQZNEJHSOZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-11(13)12(14-2)15-9-10-7-5-4-6-8-10/h1,4-8,11-12H,9H2,2H3.
What are the key properties of (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene?
(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene has a molecular weight of 208.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1-methoxybut-3-ynoxy)methylbenzene is sourced from PubChem (CID 135158701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).