methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate

C12H10ClF3O2 — CID 134945198

IUPACmethyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-7(11(17)18-2)10(12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10H,1H2,2H3/t10-/m0/s1
InChIKeyTZVRNAIQHWPBHW-JTQLQIEISA-N
MW278.66 g/mol
LogP3.72
Rot. Bonds3

About methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate

methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate (PubChem CID 134945198) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate
PubChem CID134945198
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-7(11(17)18-2)10(12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10H,1H2,2H3/t10-/m0/s1
InChIKeyTZVRNAIQHWPBHW-JTQLQIEISA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate (CID 134945198) is methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate is C=C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate?
The InChIKey is TZVRNAIQHWPBHW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10ClF3O2/c1-7(11(17)18-2)10(12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10H,1H2,2H3/t10-/m0/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate?
methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate has a molecular weight of 278.66 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-4,4,4-trifluoro-2-methylidenebutanoate is sourced from PubChem (CID 134945198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).