N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide

C16H10ClF3IN5O2 — CID 90125187

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(I)Oc1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H10ClF3IN5O2/c17-13-5-4-9(6-12(13)16(18,19)20)23-15(27)14(21)28-11-3-1-2-10(7-11)26-8-22-24-25-26/h1-8,14H,(H,23,27)
InChIKeyDTMHQAJRYWVKRU-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.11
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide (PubChem CID 90125187) has the molecular formula C16H10ClF3IN5O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide
PubChem CID90125187
Molecular FormulaC16H10ClF3IN5O2
Molecular Weight523.64 g/mol
Exact Mass522.95
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(I)Oc1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H10ClF3IN5O2/c17-13-5-4-9(6-12(13)16(18,19)20)23-15(27)14(21)28-11-3-1-2-10(7-11)26-8-22-24-25-26/h1-8,14H,(H,23,27)
InChIKeyDTMHQAJRYWVKRU-UHFFFAOYSA-N
XLogP4.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705700
(2S)-N-(4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705781
(2S)-N-phenyl-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705759
N-(4-methoxyphenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 91204947
N-(3-chloro-4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 2709063
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[3-(tetrazol-1-yl)anilino]acetamide
CID 59708615
1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid
CID 90113665
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616979
3-(tetrazol-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 18158615
methyl 2-chloro-5-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 34160272
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
2-ethyl-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 47097708

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide (CID 90125187) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(I)Oc1cccc(-n2cnnn2)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The InChIKey is DTMHQAJRYWVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3IN5O2/c17-13-5-4-9(6-12(13)16(18,19)20)23-15(27)14(21)28-11-3-1-2-10(7-11)26-8-22-24-25-26/h1-8,14H,(H,23,27).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide has a molecular weight of 523.64 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide is sourced from PubChem (CID 90125187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).