2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide

C10H6ClF3IN3 — CID 169366449

IUPAC2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide
SMILESN#Cc1cc(C(F)(F)F)cc(I)c1/N=C(/N)CCl
InChIInChI=1S/C10H6ClF3IN3/c11-3-8(17)18-9-5(4-16)1-6(2-7(9)15)10(12,13)14/h1-2H,3H2,(H2,17,18)
InChIKeyFMPPSIWNLCVGAZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.41
Rot. Bonds2

About 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169366449) has the molecular formula C10H6ClF3IN3 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169366449
Molecular FormulaC10H6ClF3IN3
Molecular Weight387.53 g/mol
Exact Mass386.92
IUPAC Name2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide
SMILESN#Cc1cc(C(F)(F)F)cc(I)c1/N=C(/N)CCl
InChIInChI=1S/C10H6ClF3IN3/c11-3-8(17)18-9-5(4-16)1-6(2-7(9)15)10(12,13)14/h1-2H,3H2,(H2,17,18)
InChIKeyFMPPSIWNLCVGAZ-UHFFFAOYSA-N
XLogP3.41
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(2-chloro-4-cyano-6-iodophenyl)ethanimidamide
CID 169366175
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
2-chloro-N'-(2,4-dicyano-6-methylphenyl)ethanimidamide
CID 169369151
2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369383
2-chloro-N'-(6-cyano-3-hydroxy-2-methylphenyl)ethanimidamide
CID 169369060
2-chloro-N'-(2,6-dichloro-4-cyanophenyl)ethanimidamide
CID 169369477
3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019372
2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338743
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
2-chloro-N'-(4,5-dichloro-2-cyanophenyl)ethanimidamide
CID 169369229
2-chloro-N'-(6-cyano-3-methoxy-2-methylphenyl)ethanimidamide
CID 169366267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide (CID 169366449) is 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide is N#Cc1cc(C(F)(F)F)cc(I)c1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is FMPPSIWNLCVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3IN3/c11-3-8(17)18-9-5(4-16)1-6(2-7(9)15)10(12,13)14/h1-2H,3H2,(H2,17,18).
What are the key properties of 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 387.53 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169366449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).