2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide

C16H8F5IN2O2 — CID 168523988

IUPAC2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide
SMILESN#CCC(=O)Nc1cc(I)ccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C16H8F5IN2O2/c17-10-5-8(16(19,20)21)6-11(18)15(10)26-13-2-1-9(22)7-12(13)24-14(25)3-4-23/h1-2,5-7H,3H2,(H,24,25)
InChIKeyVAAKNILBTGRTLB-UHFFFAOYSA-N
MW482.15 g/mol
LogP5.23
Rot. Bonds4

About 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide

2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide (PubChem CID 168523988) has the molecular formula C16H8F5IN2O2 and a molecular weight of 482.15 g/mol. Its IUPAC name is 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide
PubChem CID168523988
Molecular FormulaC16H8F5IN2O2
Molecular Weight482.15 g/mol
Exact Mass481.96
IUPAC Name2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide
SMILESN#CCC(=O)Nc1cc(I)ccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C16H8F5IN2O2/c17-10-5-8(16(19,20)21)6-11(18)15(10)26-13-2-1-9(22)7-12(13)24-14(25)3-4-23/h1-2,5-7H,3H2,(H,24,25)
InChIKeyVAAKNILBTGRTLB-UHFFFAOYSA-N
XLogP5.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.15
LogP ≤ 55.23
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

N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]formamide
CID 168651528
N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide
CID 168523868
2-cyano-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
CID 168524104
N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-iodophenyl]formamide
CID 168652057
2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
2-cyano-N-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 168523936
2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide (CID 168523988) is 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide is N#CCC(=O)Nc1cc(I)ccc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide?
The InChIKey is VAAKNILBTGRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5IN2O2/c17-10-5-8(16(19,20)21)6-11(18)15(10)26-13-2-1-9(22)7-12(13)24-14(25)3-4-23/h1-2,5-7H,3H2,(H,24,25).
What are the key properties of 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide?
2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide has a molecular weight of 482.15 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide is sourced from PubChem (CID 168523988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).