methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate

C11H10F3IO2 — CID 129319237

IUPACmethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C11H10F3IO2/c1-17-10(16)5-2-7-6-8(11(12,13)14)3-4-9(7)15/h3-4,6H,2,5H2,1H3
InChIKeyNVFQLHSNCOQDAK-UHFFFAOYSA-N
MW358.10 g/mol
LogP3.42
Rot. Bonds3

About methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate

methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 129319237) has the molecular formula C11H10F3IO2 and a molecular weight of 358.10 g/mol. Its IUPAC name is methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
PubChem CID129319237
Molecular FormulaC11H10F3IO2
Molecular Weight358.10 g/mol
Exact Mass357.97
IUPAC Namemethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C11H10F3IO2/c1-17-10(16)5-2-7-6-8(11(12,13)14)3-4-9(7)15/h3-4,6H,2,5H2,1H3
InChIKeyNVFQLHSNCOQDAK-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
CID 82249527
N-[2-iodo-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 47085536
methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
CID 86712711
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate
CID 87834514
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
CID 134634691
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate
CID 69436110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate (CID 129319237) is methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1cc(C(F)(F)F)ccc1I.
What is the InChIKey of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NVFQLHSNCOQDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO2/c1-17-10(16)5-2-7-6-8(11(12,13)14)3-4-9(7)15/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate?
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 358.10 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 129319237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).