1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid

C8H11Cl2F3O2 — CID 173268787

IUPAC1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H5Cl2F3.C4H6O2/c1-2-3(5,7)4(6,8)9;1-3(2)4(5)6/h2H2,1H3;1H2,2H3,(H,5,6)
InChIKeyNGGOGGLIJWWRJZ-UHFFFAOYSA-N
MW267.07 g/mol
LogP3.78
Rot. Bonds3

About 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid

1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid (PubChem CID 173268787) has the molecular formula C8H11Cl2F3O2 and a molecular weight of 267.07 g/mol. Its IUPAC name is 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid
PubChem CID173268787
Molecular FormulaC8H11Cl2F3O2
Molecular Weight267.07 g/mol
Exact Mass266.01
IUPAC Name1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H5Cl2F3.C4H6O2/c1-2-3(5,7)4(6,8)9;1-3(2)4(5)6/h2H2,1H3;1H2,2H3,(H,5,6)
InChIKeyNGGOGGLIJWWRJZ-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid?
The IUPAC name of 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid (CID 173268787) is 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid.
What is the SMILES notation for 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid?
The canonical SMILES for 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid?
The InChIKey is NGGOGGLIJWWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl2F3.C4H6O2/c1-2-3(5,7)4(6,8)9;1-3(2)4(5)6/h2H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid?
1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid has a molecular weight of 267.07 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid is sourced from PubChem (CID 173268787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).