methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate

C11H11F2IO2 — CID 134634691

IUPACmethyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)F)cc1I
InChIInChI=1S/C11H11F2IO2/c1-16-10(15)5-4-7-2-3-8(11(12)13)6-9(7)14/h2-3,6,11H,4-5H2,1H3
InChIKeyDJDTWQRTPVUOER-UHFFFAOYSA-N
MW340.11 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate

methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate (PubChem CID 134634691) has the molecular formula C11H11F2IO2 and a molecular weight of 340.11 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
PubChem CID134634691
Molecular FormulaC11H11F2IO2
Molecular Weight340.11 g/mol
Exact Mass339.98
IUPAC Namemethyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)F)cc1I
InChIInChI=1S/C11H11F2IO2/c1-16-10(15)5-4-7-2-3-8(11(12)13)6-9(7)14/h2-3,6,11H,4-5H2,1H3
InChIKeyDJDTWQRTPVUOER-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 53.33
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-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
CID 58978962
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate?
The IUPAC name of methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate (CID 134634691) is methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate?
The canonical SMILES for methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate is COC(=O)CCc1ccc(C(F)F)cc1I.
What is the InChIKey of methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate?
The InChIKey is DJDTWQRTPVUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2IO2/c1-16-10(15)5-4-7-2-3-8(11(12)13)6-9(7)14/h2-3,6,11H,4-5H2,1H3.
What are the key properties of methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate?
methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate has a molecular weight of 340.11 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate is sourced from PubChem (CID 134634691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).