2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

C12H14ClF3N2O — CID 103370941

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1c(C)cc(Cl)cc1C)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-6-3-8(13)4-7(2)10(6)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H3,17,18)
InChIKeyQOYALDCQDKSSRY-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.45
Rot. Bonds4

About 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370941) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370941
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1c(C)cc(Cl)cc1C)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-6-3-8(13)4-7(2)10(6)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H3,17,18)
InChIKeyQOYALDCQDKSSRY-UHFFFAOYSA-N
XLogP3.45
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103370941) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1c(C)cc(Cl)cc1C)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is QOYALDCQDKSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-6-3-8(13)4-7(2)10(6)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H3,17,18).
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 294.70 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).