methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate

C11H10ClFO2 — CID 125474605

IUPACmethyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](F)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClFO2/c1-7(11(14)15-2)10(13)8-4-3-5-9(12)6-8/h3-6,10H,1H2,2H3/t10-/m1/s1
InChIKeyJQGNZVDUUDGVSK-SNVBAGLBSA-N
MW228.65 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate

methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate (PubChem CID 125474605) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
PubChem CID125474605
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Namemethyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](F)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClFO2/c1-7(11(14)15-2)10(13)8-4-3-5-9(12)6-8/h3-6,10H,1H2,2H3/t10-/m1/s1
InChIKeyJQGNZVDUUDGVSK-SNVBAGLBSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 53.08
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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Related Compounds

propyl 2-(3-chlorophenyl)-2-fluoroacetate
CID 74325018
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
CID 89393374
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
(3-chlorophenyl)-fluoromethanol
CID 70239224
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
CID 72672685
methyl 2-(tert-butylsulfonylamino)-2-(3-chlorophenyl)acetate
CID 71541213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate (CID 125474605) is methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](F)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate?
The InChIKey is JQGNZVDUUDGVSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClFO2/c1-7(11(14)15-2)10(13)8-4-3-5-9(12)6-8/h3-6,10H,1H2,2H3/t10-/m1/s1.
What are the key properties of methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate?
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate has a molecular weight of 228.65 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate is sourced from PubChem (CID 125474605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).