2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide

C11H9ClF6N2 — CID 169366772

IUPAC2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide
SMILESCc1c(/N=C(/N)CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF6N2/c1-5-7(11(16,17)18)2-6(10(13,14)15)3-8(5)20-9(19)4-12/h2-3H,4H2,1H3,(H2,19,20)
InChIKeyNUJBAWWQOKUFDR-UHFFFAOYSA-N
MW318.65 g/mol
LogP4.26
Rot. Bonds2

About 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169366772) has the molecular formula C11H9ClF6N2 and a molecular weight of 318.65 g/mol. Its IUPAC name is 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169366772
Molecular FormulaC11H9ClF6N2
Molecular Weight318.65 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide
SMILESCc1c(/N=C(/N)CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF6N2/c1-5-7(11(16,17)18)2-6(10(13,14)15)3-8(5)20-9(19)4-12/h2-3H,4H2,1H3,(H2,19,20)
InChIKeyNUJBAWWQOKUFDR-UHFFFAOYSA-N
XLogP4.26
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide (CID 169366772) is 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide is Cc1c(/N=C(/N)CCl)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is NUJBAWWQOKUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF6N2/c1-5-7(11(16,17)18)2-6(10(13,14)15)3-8(5)20-9(19)4-12/h2-3H,4H2,1H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 318.65 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-methyl-3,5-bis(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169366772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).