3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene

C9H16F2O2 — CID 176949980

IUPAC3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene
SMILESC=C(C)C(F)COCOCC(C)F
InChIInChI=1S/C9H16F2O2/c1-7(2)9(11)5-13-6-12-4-8(3)10/h8-9H,1,4-6H2,2-3H3
InChIKeyUHLDSCQXFIXMNC-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.25
Rot. Bonds7

About 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene

3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene (PubChem CID 176949980) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene.

Molecular Properties

Compound Name3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene
PubChem CID176949980
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Name3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene
SMILESC=C(C)C(F)COCOCC(C)F
InChIInChI=1S/C9H16F2O2/c1-7(2)9(11)5-13-6-12-4-8(3)10/h8-9H,1,4-6H2,2-3H3
InChIKeyUHLDSCQXFIXMNC-UHFFFAOYSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene?
The IUPAC name of 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene (CID 176949980) is 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene.
What is the SMILES notation for 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene?
The canonical SMILES for 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene is C=C(C)C(F)COCOCC(C)F.
What is the InChIKey of 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene?
The InChIKey is UHLDSCQXFIXMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-7(2)9(11)5-13-6-12-4-8(3)10/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene?
3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene has a molecular weight of 194.22 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-fluoropropoxymethoxy)-2-methylbut-1-ene is sourced from PubChem (CID 176949980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).