1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate

C19H14F6INO — CID 163639857

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate
SMILESC=C(O/C(=N/C)c1cc(I)ccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6INO/c1-10-4-5-15(26)9-16(10)17(27-3)28-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h4-9H,2H2,1,3H3/b27-17+
InChIKeyIDHUCJLLBFQDIC-WPWMEQJKSA-N
MW513.22 g/mol
LogP6.70
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate

1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate (PubChem CID 163639857) has the molecular formula C19H14F6INO and a molecular weight of 513.22 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate
PubChem CID163639857
Molecular FormulaC19H14F6INO
Molecular Weight513.22 g/mol
Exact Mass513.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate
SMILESC=C(O/C(=N/C)c1cc(I)ccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6INO/c1-10-4-5-15(26)9-16(10)17(27-3)28-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h4-9H,2H2,1,3H3/b27-17+
InChIKeyIDHUCJLLBFQDIC-WPWMEQJKSA-N
XLogP6.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.22
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate
CID 131847273
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
3-(1-ethoxyethenyl)-5-(trifluoromethyl)phenol
CID 165468349
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene
CID 157227337
1,3-bis(trifluoromethyl)-5-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 87996526
N-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanimine
CID 138698853
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate (CID 163639857) is 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate is C=C(O/C(=N/C)c1cc(I)ccc1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate?
The InChIKey is IDHUCJLLBFQDIC-WPWMEQJKSA-N. The full InChI is InChI=1S/C19H14F6INO/c1-10-4-5-15(26)9-16(10)17(27-3)28-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h4-9H,2H2,1,3H3/b27-17+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate?
1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate has a molecular weight of 513.22 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl 5-iodo-N,2-dimethylbenzenecarboximidate is sourced from PubChem (CID 163639857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).