ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate

C27H28F3IN2O4 — CID 69338991

IUPACethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)Cc1ccc(N)c(I)c1
InChIInChI=1S/C17H16F3NO2.C10H12INO2/c1-2-23-16(22)10-11-3-8-15(21)14(9-11)12-4-6-13(7-5-12)17(18,19)20;1-2-14-10(13)6-7-3-4-9(12)8(11)5-7/h3-9H,2,10,21H2,1H3;3-5H,2,6,12H2,1H3
InChIKeyOBIBRJPDDNSEHJ-UHFFFAOYSA-N
MW628.43 g/mol
LogP6.04
Rot. Bonds7

About ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 69338991) has the molecular formula C27H28F3IN2O4 and a molecular weight of 628.43 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID69338991
Molecular FormulaC27H28F3IN2O4
Molecular Weight628.43 g/mol
Exact Mass628.10
IUPAC Nameethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)Cc1ccc(N)c(I)c1
InChIInChI=1S/C17H16F3NO2.C10H12INO2/c1-2-23-16(22)10-11-3-8-15(21)14(9-11)12-4-6-13(7-5-12)17(18,19)20;1-2-14-10(13)6-7-3-4-9(12)8(11)5-7/h3-9H,2,10,21H2,1H3;3-5H,2,6,12H2,1H3
InChIKeyOBIBRJPDDNSEHJ-UHFFFAOYSA-N
XLogP6.04
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
ethyl 2-[2-(ethylaminomethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68627660
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931
ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
CID 174585118
ethyl 2-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]acetate
CID 70444859
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 24771790
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 91219656
ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate
CID 1491204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 69338991) is ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(N)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)Cc1ccc(N)c(I)c1.
What is the InChIKey of ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is OBIBRJPDDNSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2.C10H12INO2/c1-2-23-16(22)10-11-3-8-15(21)14(9-11)12-4-6-13(7-5-12)17(18,19)20;1-2-14-10(13)6-7-3-4-9(12)8(11)5-7/h3-9H,2,10,21H2,1H3;3-5H,2,6,12H2,1H3.
What are the key properties of ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 628.43 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 69338991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).