ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate

C14H16F2INO3 — CID 162415541

IUPACethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(I)cc1
InChIInChI=1S/C14H16F2INO3/c1-3-21-13(20)14(15,16)8-12(18-9(2)19)10-4-6-11(17)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19)
InChIKeyYDQCXBKAZAFSAO-UHFFFAOYSA-N
MW411.19 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate

ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate (PubChem CID 162415541) has the molecular formula C14H16F2INO3 and a molecular weight of 411.19 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate
PubChem CID162415541
Molecular FormulaC14H16F2INO3
Molecular Weight411.19 g/mol
Exact Mass411.01
IUPAC Nameethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(I)cc1
InChIInChI=1S/C14H16F2INO3/c1-3-21-13(20)14(15,16)8-12(18-9(2)19)10-4-6-11(17)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19)
InChIKeyYDQCXBKAZAFSAO-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
3-Phenyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 3094367
Methyl (2S)-phenyl(2,2,2-trifluoroacetamido)acetate
CID 22831471
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968
(S)-3-Acetylamino-2,2-difluoro-4-phenyl-butyric acid methyl ester
CID 10061732
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
Ethyl 6-[(2,4-difluorobenzoyl)amino]hexanoate
CID 23581831
(S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid methyl ester
CID 44298715
ethyl 3-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 44390928
N-trifluoroacetyl-phenylalanine isopropyl ester
CID 14251820
N-trifluoroacetyl phenylalanine ethyl ester
CID 14778333
trans-methyl (1R,2R)-2-[(R)-acetamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate?
The IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate (CID 162415541) is ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(I)cc1.
What is the InChIKey of ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate?
The InChIKey is YDQCXBKAZAFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2INO3/c1-3-21-13(20)14(15,16)8-12(18-9(2)19)10-4-6-11(17)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate?
ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate has a molecular weight of 411.19 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-2,2-difluoro-4-(4-iodophenyl)butanoate is sourced from PubChem (CID 162415541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).