N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide

C5H6BrF3N2 — CID 139563918

IUPACN-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
SMILESC=C/N=C(\N(C)Br)C(F)(F)F
InChIInChI=1S/C5H6BrF3N2/c1-3-10-4(11(2)6)5(7,8)9/h3H,1H2,2H3/b10-4-
InChIKeyCQTBBPQLIKFMHQ-WMZJFQQLSA-N
MW231.01 g/mol
LogP2.33
Rot. Bonds1

About N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide

N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide (PubChem CID 139563918) has the molecular formula C5H6BrF3N2 and a molecular weight of 231.01 g/mol. Its IUPAC name is N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide.

Molecular Properties

Compound NameN-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
PubChem CID139563918
Molecular FormulaC5H6BrF3N2
Molecular Weight231.01 g/mol
Exact Mass229.97
IUPAC NameN-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
SMILESC=C/N=C(\N(C)Br)C(F)(F)F
InChIInChI=1S/C5H6BrF3N2/c1-3-10-4(11(2)6)5(7,8)9/h3H,1H2,2H3/b10-4-
InChIKeyCQTBBPQLIKFMHQ-WMZJFQQLSA-N
XLogP2.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The IUPAC name of N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide (CID 139563918) is N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide.
What is the SMILES notation for N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The canonical SMILES for N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide is C=C/N=C(\N(C)Br)C(F)(F)F.
What is the InChIKey of N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The InChIKey is CQTBBPQLIKFMHQ-WMZJFQQLSA-N. The full InChI is InChI=1S/C5H6BrF3N2/c1-3-10-4(11(2)6)5(7,8)9/h3H,1H2,2H3/b10-4-.
What are the key properties of N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide has a molecular weight of 231.01 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide is sourced from PubChem (CID 139563918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).