N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide

C13H10F6INO — CID 87496605

IUPACN-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
SMILESC/C=C/CN(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1I
InChIInChI=1S/C13H10F6INO/c1-2-3-6-21(11(22)13(17,18)19)10-5-4-8(7-9(10)20)12(14,15)16/h2-5,7H,6H2,1H3/b3-2+
InChIKeyFPZIKHNXTMJMBQ-NSCUHMNNSA-N
MW437.12 g/mol
LogP4.78
Rot. Bonds3

About N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide

N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 87496605) has the molecular formula C13H10F6INO and a molecular weight of 437.12 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
PubChem CID87496605
Molecular FormulaC13H10F6INO
Molecular Weight437.12 g/mol
Exact Mass436.97
IUPAC NameN-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
SMILESC/C=C/CN(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1I
InChIInChI=1S/C13H10F6INO/c1-2-3-6-21(11(22)13(17,18)19)10-5-4-8(7-9(10)20)12(14,15)16/h2-5,7H,6H2,1H3/b3-2+
InChIKeyFPZIKHNXTMJMBQ-NSCUHMNNSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-enyl-2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54376750
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline
CID 162539273
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 54473079
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
N-ethoxy-2-iodo-4-(trifluoromethyl)benzamide
CID 91070985
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide (CID 87496605) is N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide is C/C=C/CN(C(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1I.
What is the InChIKey of N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FPZIKHNXTMJMBQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10F6INO/c1-2-3-6-21(11(22)13(17,18)19)10-5-4-8(7-9(10)20)12(14,15)16/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide?
N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 437.12 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-2,2,2-trifluoro-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).