2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide

C10H7ClF3N3 — CID 169365050

IUPAC2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide
SMILESN#Cc1ccc(/N=C(/N)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N3/c11-4-9(16)17-7-2-1-6(5-15)8(3-7)10(12,13)14/h1-3H,4H2,(H2,16,17)
InChIKeyNPHHIVAHIHOBLT-UHFFFAOYSA-N
MW261.63 g/mol
LogP2.80
Rot. Bonds2

About 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169365050) has the molecular formula C10H7ClF3N3 and a molecular weight of 261.63 g/mol. Its IUPAC name is 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169365050
Molecular FormulaC10H7ClF3N3
Molecular Weight261.63 g/mol
Exact Mass261.03
IUPAC Name2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide
SMILESN#Cc1ccc(/N=C(/N)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N3/c11-4-9(16)17-7-2-1-6(5-15)8(3-7)10(12,13)14/h1-3H,4H2,(H2,16,17)
InChIKeyNPHHIVAHIHOBLT-UHFFFAOYSA-N
XLogP2.80
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide (CID 169365050) is 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide is N#Cc1ccc(/N=C(/N)CCl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is NPHHIVAHIHOBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3/c11-4-9(16)17-7-2-1-6(5-15)8(3-7)10(12,13)14/h1-3H,4H2,(H2,16,17).
What are the key properties of 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 261.63 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-cyano-3-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169365050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).