2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane

C20H31F7O9 — CID 162099345

IUPAC2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane
SMILESC=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)OCCF.CF.FC(F)(F)F.OCCF
InChIInChI=1S/C9H13FO4.C7H10O4.C2H5FO.CF4.CH3F/c1-6(2)8(11)14-7(3)9(12)13-5-4-10;1-4(2)7(10)11-5(3)6(8)9;3-1-2-4;2-1(3,4)5;1-2/h7H,1,4-5H2,2-3H3;5H,1H2,2-3H3,(H,8,9);4H,1-2H2;;1H3
InChIKeyZERDAVICBJXCMM-UHFFFAOYSA-N
MW548.45 g/mol
LogP3.60
Rot. Bonds9

About 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane

2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane (PubChem CID 162099345) has the molecular formula C20H31F7O9 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane.

Molecular Properties

Compound Name2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane
PubChem CID162099345
Molecular FormulaC20H31F7O9
Molecular Weight548.45 g/mol
Exact Mass548.19
IUPAC Name2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane
SMILESC=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)OCCF.CF.FC(F)(F)F.OCCF
InChIInChI=1S/C9H13FO4.C7H10O4.C2H5FO.CF4.CH3F/c1-6(2)8(11)14-7(3)9(12)13-5-4-10;1-4(2)7(10)11-5(3)6(8)9;3-1-2-4;2-1(3,4)5;1-2/h7H,1,4-5H2,2-3H3;5H,1H2,2-3H3,(H,8,9);4H,1-2H2;;1H3
InChIKeyZERDAVICBJXCMM-UHFFFAOYSA-N
XLogP3.60
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
CID 159990550
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
2-[2-(2-hydroxypropanoyloxy)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59305982
methane;[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158649110
[1-[2-(4-methyl-3-oxopent-4-enoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158277052
(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 170638923
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
2-(2-fluoroethoxy)propanoic acid
CID 84648269
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977
propan-2-yl 2-methylprop-2-enoate
CID 146421311

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane?
The IUPAC name of 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane (CID 162099345) is 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane.
What is the SMILES notation for 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane?
The canonical SMILES for 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane is C=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)OCCF.CF.FC(F)(F)F.OCCF.
What is the InChIKey of 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane?
The InChIKey is ZERDAVICBJXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO4.C7H10O4.C2H5FO.CF4.CH3F/c1-6(2)8(11)14-7(3)9(12)13-5-4-10;1-4(2)7(10)11-5(3)6(8)9;3-1-2-4;2-1(3,4)5;1-2/h7H,1,4-5H2,2-3H3;5H,1H2,2-3H3,(H,8,9);4H,1-2H2;;1H3.
What are the key properties of 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane?
2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane has a molecular weight of 548.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane is sourced from PubChem (CID 162099345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).